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

C37H30N3Na2O9S3+ — CID 126959992

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

disodium 3-[4-([4-(3-sulfonatoanilino)phenyl]{4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)anilino]benzenesulfonate (PubChem CID 126959992) has the molecular formula C37H30N3Na2O9S3+ and a molecular weight of 802.84 g/mol.

Molecular Properties

• Compound Name: disodium 3-[4-([4-(3-sulfonatoanilino)phenyl]{4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)anilino]benzenesulfonate
• PubChem CID: 126959992
• Molecular Formula: C37H30N3Na2O9S3+
• Molecular Weight: 802.84 g/mol
• Exact Mass: 802.09
• IUPAC Name: —
• SMILES: O=S(=O)(O)c1ccc([NH+]=C2C=CC(=C(c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)C=C2)cc1.[Na].[Na]
• InChI: InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-21-19-31(20-22-34)38-28-13-7-25(8-14-28)37(26-9-15-29(16-10-26)39-32-3-1-5-35(23-32)51(44,45)46)27-11-17-30(18-12-27)40-33-4-2-6-36(24-33)52(47,48)49;;/h1-24,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/p+1
• InChIKey: JQICNSCEUQPMQQ-UHFFFAOYSA-O
• XLogP: 4.93
• TPSA: 201.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.84
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[4-([4-(3-sulfonatoanilino)phenyl]{4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)anilino]benzenesulfonate?

The IUPAC name of disodium 3-[4-([4-(3-sulfonatoanilino)phenyl]{4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)anilino]benzenesulfonate (CID 126959992) is not available.

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

The canonical SMILES for disodium 3-[4-([4-(3-sulfonatoanilino)phenyl]{4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)anilino]benzenesulfonate is O=S(=O)(O)c1ccc([NH+]=C2C=CC(=C(c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)c3ccc(Nc4cccc(S(=O)(=O)O)c4)cc3)C=C2)cc1.[Na].[Na].

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

The InChIKey is JQICNSCEUQPMQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-21-19-31(20-22-34)38-28-13-7-25(8-14-28)37(26-9-15-29(16-10-26)39-32-3-1-5-35(23-32)51(44,45)46)27-11-17-30(18-12-27)40-33-4-2-6-36(24-33)52(47,48)49;;/h1-24,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/p+1.

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

disodium 3-[4-([4-(3-sulfonatoanilino)phenyl]{4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)anilino]benzenesulfonate has a molecular weight of 802.84 g/mol, XLogP of 4.93, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium 3-[4-([4-(3-sulfonatoanilino)phenyl]{4-[(4-sulfonatophenyl)iminio]-2,5-cyclohexadien-1-ylidene}methyl)anilino]benzenesulfonate is sourced from PubChem (CID 126959992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).