disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate

C37H34N2Na2O9S3 — CID 162786307

About disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate

disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate (PubChem CID 162786307) has the molecular formula C37H34N2Na2O9S3 and a molecular weight of 792.87 g/mol. Its IUPAC name is disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
• PubChem CID: 162786307
• Molecular Formula: C37H34N2Na2O9S3
• Molecular Weight: 792.87 g/mol
• Exact Mass: 792.12
• IUPAC Name: disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
• SMILES: CCN(Cc1ccc[c-]c1S(=O)(=O)O)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2[c-]c(S(=O)(=O)O)ccc2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C37H35N2O9S3.2Na/c1-3-38(25-27-9-7-12-34(23-27)49(40,41)42)32-19-15-28(16-20-32)37(30-11-8-13-35(24-30)50(43,44)45)29-17-21-33(22-18-29)39(4-2)26-31-10-5-6-14-36(31)51(46,47)48;;/h5-13,15-23H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48);;/q-1;2*+1/p-1
• InChIKey: RLCHAWKHQVHABY-UHFFFAOYSA-M
• XLogP: -0.68
• TPSA: 172.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	792.87
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate?

The IUPAC name of disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate (CID 162786307) is disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate.

What is the SMILES notation for disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate?

The canonical SMILES for disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate is CCN(Cc1ccc[c-]c1S(=O)(=O)O)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2[c-]c(S(=O)(=O)O)ccc2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate?

The InChIKey is RLCHAWKHQVHABY-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H35N2O9S3.2Na/c1-3-38(25-27-9-7-12-34(23-27)49(40,41)42)32-19-15-28(16-20-32)37(30-11-8-13-35(24-30)50(43,44)45)29-17-21-33(22-18-29)39(4-2)26-31-10-5-6-14-36(31)51(46,47)48;;/h5-13,15-23H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48);;/q-1;2*+1/p-1.

What are the key properties of disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate?

disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate has a molecular weight of 792.87 g/mol, XLogP of -0.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate is sourced from PubChem (CID 162786307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).