sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid

C41H31N7NaO9S2+ — CID 135422260

About sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid

sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135422260) has the molecular formula C41H31N7NaO9S2+ and a molecular weight of 852.86 g/mol. Its IUPAC name is sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 135422260
• Molecular Formula: C41H31N7NaO9S2+
• Molecular Weight: 852.86 g/mol
• Exact Mass: 852.15
• IUPAC Name: sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: Cc1cc(NC(=O)c2ccc(NC(=O)c3ccc(N)cc3)cc2)ccc1/N=N/c1ccc2c(O)c(/N=N/c3ccc4cc(S(=O)(=O)O)ccc4c3)c(S(=O)(=O)O)cc2c1.[Na+]
• InChI: InChI=1S/C41H31N7O9S2.Na/c1-23-18-31(44-41(51)25-4-10-30(11-5-25)43-40(50)24-2-8-29(42)9-3-24)14-17-36(23)47-45-33-13-16-35-28(20-33)22-37(59(55,56)57)38(39(35)49)48-46-32-12-6-27-21-34(58(52,53)54)15-7-26(27)19-32;/h2-22,49H,42H2,1H3,(H,43,50)(H,44,51)(H,52,53,54)(H,55,56,57);/q;+1/b47-45+,48-46+
• InChIKey: QYMPHUZYXPGQPS-AVMNCDHKSA-N
• XLogP: 6.42
• TPSA: 262.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	852.86
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid (CID 135422260) is sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid is Cc1cc(NC(=O)c2ccc(NC(=O)c3ccc(N)cc3)cc2)ccc1/N=N/c1ccc2c(O)c(/N=N/c3ccc4cc(S(=O)(=O)O)ccc4c3)c(S(=O)(=O)O)cc2c1.[Na+].

What is the InChIKey of sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is QYMPHUZYXPGQPS-AVMNCDHKSA-N. The full InChI is InChI=1S/C41H31N7O9S2.Na/c1-23-18-31(44-41(51)25-4-10-30(11-5-25)43-40(50)24-2-8-29(42)9-3-24)14-17-36(23)47-45-33-13-16-35-28(20-33)22-37(59(55,56)57)38(39(35)49)48-46-32-12-6-27-21-34(58(52,53)54)15-7-26(27)19-32;/h2-22,49H,42H2,1H3,(H,43,50)(H,44,51)(H,52,53,54)(H,55,56,57);/q;+1/b47-45+,48-46+;.

What are the key properties of sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?

sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 852.86 g/mol, XLogP of 6.42, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135422260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).