disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate

C32H27N3Na2O9S3 — CID 126959956

About disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate

disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate (PubChem CID 126959956) has the molecular formula C32H27N3Na2O9S3 and a molecular weight of 739.76 g/mol.

Molecular Properties

• Compound Name: disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate
• PubChem CID: 126959956
• Molecular Formula: C32H27N3Na2O9S3
• Molecular Weight: 739.76 g/mol
• Exact Mass: 739.07
• IUPAC Name: —
• SMILES: Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)O)cc3)C=C2)c2ccc(Nc3cccc(S(=O)(=O)O)c3)cc2)c(S(=O)(=O)O)cc1N.[Na].[Na]
• InChI: InChI=1S/C32H27N3O9S3.2Na/c1-20-17-29(31(19-30(20)33)47(42,43)44)32(21-5-9-23(10-6-21)34-25-13-15-27(16-14-25)45(36,37)38)22-7-11-24(12-8-22)35-26-3-2-4-28(18-26)46(39,40)41;;/h2-19,35H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/b32-21-,34-23+
• InChIKey: SWWHVGDYHOMBDI-PZVQZEINSA-N
• XLogP: 5.00
• TPSA: 213.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.76
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate?

The IUPAC name of disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate (CID 126959956) is not available.

What is the SMILES notation for disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate?

The canonical SMILES for disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate is Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)O)cc3)C=C2)c2ccc(Nc3cccc(S(=O)(=O)O)c3)cc2)c(S(=O)(=O)O)cc1N.[Na].[Na].

What is the InChIKey of disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate?

The InChIKey is SWWHVGDYHOMBDI-PZVQZEINSA-N. The full InChI is InChI=1S/C32H27N3O9S3.2Na/c1-20-17-29(31(19-30(20)33)47(42,43)44)32(21-5-9-23(10-6-21)34-25-13-15-27(16-14-25)45(36,37)38)22-7-11-24(12-8-22)35-26-3-2-4-28(18-26)46(39,40)41;;/h2-19,35H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44);;/b32-21-,34-23+;;.

What are the key properties of disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate?

disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate has a molecular weight of 739.76 g/mol, XLogP of 5.00, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium 5-amino-4-methyl-2-([4-(4-sulfonatoanilino)phenyl]{4-[(3-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)benzenesulfonate is sourced from PubChem (CID 126959956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).