Sodium 2-(4-(bis(4-anilinophenyl)(hydroxy)methyl)anilino)benzene-1-sulfonate

CAS 1324-80-7 · C₃₇H₃₀N₃NaO₄S · MW 635.7 g/mol

Model views

ball-and-stick 3D model
skeletal 3D model
space-filling 3D model
2D structure

About Sodium 2-(4-(bis(4-anilinophenyl)(hydroxy)methyl)anilino)benzene-1-sulfonate

Sodium 2-(4-(bis(4-anilinophenyl)(hydroxy)methyl)anilino)benzene-1-sulfonate is a chemical compound registered under number CAS 1324-80-7, with the molecular formula C₃₇H₃₀N₃NaO₄S, and a molar mass of 635.7 g/mol.

The molecule contains 76 atoms connected by 81 chemical bonds. The full systematic IUPAC name of this compound is sodium 2-[4-[bis(4-anilinophenyl)-hydroxymethyl]anilino]benzenesulfonate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 122 Å², 4 donors and 7 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties

Molecular formula	C₃₇H₃₀N₃NaO₄S
Molar mass	635.7 g/mol
IUPAC	sodium 2-[4-[bis(4-anilinophenyl)-hydroxymethyl]anilino]benzenesulfonate
SMILES	`C1=CC=C(C=C1)NC2=CC=C(C=C2)C(C3=CC=C(C=C3)NC4=CC=CC=C4)(C5=CC=C(C=C5)NC6=CC=CC=C6S(=O)(=O)[O-])O.[Na+]`
InChIKey	`BPCZPTGXEYXQRS-UHFFFAOYSA-M`
logP (XLogP3)	—
PSA	122 Å²
HBD / HBA	4 / 7
PubChem CID	CID 71464047 ↗

Scientific literature

Related literature

1 articles · 0 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Cuscohygrine Bis(Methyl Benzenesulfonate) 62355‐03‐7

(2012) · Sax's Dangerous Properties of Industrial Materials

$ PaywallDOI ↗

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms

Sodium 2-(4-(bis(4-anilinophenyl)(hydroxy)methyl)anilino)benzene-1-sulfonate · Sodium 2-{4-[bis(4-anilinophenyl)(hydroxy)methyl]anilino}benzene-1-sulfonate · RefChem:1098647 · DTXCID00806605 · 1324-80-7 · Acid Blue 119 · Sodium 2-((4-(hydroxybis(4-(phenylamino)phenyl)methyl)phenyl)amino)benzenesulfonate · 1713165-34-4 · sodium;2-[4-[bis(4-anilinophenyl)-hydroxymethyl]anilino]benzenesulfonate · MFCD00083221 · Sodium 2-((4-(hydroxybis(4-(phenylamino)phenyl)-methyl)phenyl)amino)benzenesulfonate · BPCZPTGXEYXQRS-UHFFFAOYSA-M · Acid blue19 · Alkali blue 6B monosodium · C37H30N3NaO4S

Data sources

📊 PubChem CID 71464047 — NIH
🔬 NIST WebBook — spectroscopy
🌐 Wikidata
💊 ChEMBL — bioactivity

Related molecules

Cyclohexane (CAS 110-82-7) CAS 110-82-7 · C6H12 Nickel carbonate (CAS 3333-67-3) CAS 3333-67-3 · CNiO₃ Ethylbenzene (CAS 100-41-4) CAS 100-41-4 · C8H10 Copper sulphate (CAS 7758-98-7) CAS 7758-98-7 · CuSO₄ Dopamine (CAS 51-61-6) CAS 51-61-6 · C8H11NO2 Acetic anhydride (CAS 108-24-7) CAS 108-24-7 · C4H6O3

📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/71464047
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

Sodium 2-(4-(bis(4-anilinophenyl)(hydroxy)methyl)anilino)benzene-1-sulfonate (CAS 1324-80-7), C₃₇H₃₀N₃NaO₄S - 3D ball-and-stick molecular model, engraved element symbols (C H N Na O S), MolGod STL preview

MG-STL-1324-80-7-ENGRAVED · 1,044,228 △ · 50 MB · SHA-256 9711c2a627ad8cfc

Download 3D model · ENGRAVED · C H N Na O S

Sodium 2-(4-(bis(4-anilinophenyl)(hydroxy)methyl)anilino)benzene-1-sulfonate (CAS 1324-80-7), C₃₇H₃₀N₃NaO₄S - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-1324-80-7-NORMAL · 33,920 △ · 2 MB · SHA-256 52e553ca0f42c9e5

Download 3D model

Model: Sodium 2-(4-(bis(4-anilinophenyl)(hydroxy)methyl)anilino)benzene-1-sulfonate · 1324-80-7
InChIKey: BPCZPTGXEYXQRS-UHFFFAOYSA-M
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — Sodium 2-(4-(bis(4-anilinophenyl)(hydroxy)methyl)anilino)benzene-1-sulfonate (CAS 1324-80-7)
License & provenance record: Sodium 2-(4-(bis(4-anilinophenyl)(hydroxy)methyl)anilino)benzene-1-sulfonate (CAS 1324-80-7) →
MolGod molecule record: Sodium 2-(4-(bis(4-anilinophenyl)(hydroxy)methyl)anilino)benzene-1-sulfonate →
Source data: PubChem CID 71464047 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): 52e553ca0f42c9e52c7a432468ee5269605067a63efc7734847974a10fef6545
MD5 (STL): b9132b6ae66422963a47fa78aa2456f0
Model identifier: MG-STL-1324-80-7
Transformation: MolGod Scientific ball-and-stick mesh
Changes: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: not published yet

📄 Download 3D model (2 MB)📄 Download 3D model · ENGRAVED · C H N Na O S · (50 MB)

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.