disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate

C23H16N6Na2O9S2 — CID 135755687

About disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate

disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 135755687) has the molecular formula C23H16N6Na2O9S2 and a molecular weight of 630.53 g/mol. Its IUPAC name is disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 135755687
• Molecular Formula: C23H16N6Na2O9S2
• Molecular Weight: 630.53 g/mol
• Exact Mass: 630.02
• IUPAC Name: disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: Cc1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3)c(N)c2c1O.[Na+].[Na+]
• InChI: InChI=1S/C23H18N6O9S2.2Na/c1-12-4-2-3-5-16(12)26-28-22-18(40(36,37)38)11-13-10-17(39(33,34)35)21(20(24)19(13)23(22)30)27-25-14-6-8-15(9-7-14)29(31)32;;/h2-11,30H,24H2,1H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b27-25+,28-26+
• InChIKey: WBEHSKIFRCQGTC-LDLMNINZSA-L
• XLogP: -1.01
• TPSA: 253.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.53
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate (CID 135755687) is disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate is Cc1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3)c(N)c2c1O.[Na+].[Na+].

What is the InChIKey of disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is WBEHSKIFRCQGTC-LDLMNINZSA-L. The full InChI is InChI=1S/C23H18N6O9S2.2Na/c1-12-4-2-3-5-16(12)26-28-22-18(40(36,37)38)11-13-10-17(39(33,34)35)21(20(24)19(13)23(22)30)27-25-14-6-8-15(9-7-14)29(31)32;;/h2-11,30H,24H2,1H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b27-25+,28-26+;;.

What are the key properties of disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate?

disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 630.53 g/mol, XLogP of -1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 135755687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).