sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C23H18N6NaO10S2+ — CID 135422237

About sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid

sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 135422237) has the molecular formula C23H18N6NaO10S2+ and a molecular weight of 625.55 g/mol. Its IUPAC name is sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• PubChem CID: 135422237
• Molecular Formula: C23H18N6NaO10S2+
• Molecular Weight: 625.55 g/mol
• Exact Mass: 625.04
• IUPAC Name: sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
• SMILES: COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(N)c2c1O.[Na+]
• InChI: InChI=1S/C23H18N6O10S2.Na/c1-39-16-5-3-2-4-15(16)26-28-22-18(41(36,37)38)11-12-10-17(40(33,34)35)21(20(24)19(12)23(22)30)27-25-13-6-8-14(9-7-13)29(31)32;/h2-11,30H,24H2,1H3,(H,33,34,35)(H,36,37,38);/q;+1/b27-25+,28-26+
• InChIKey: AVQZMCOMHXWHHE-GKSBCSGRSA-N
• XLogP: 2.37
• TPSA: 256.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.55
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The IUPAC name of sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 135422237) is sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The canonical SMILES for sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid is COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(N)c2c1O.[Na+].

What is the InChIKey of sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

The InChIKey is AVQZMCOMHXWHHE-GKSBCSGRSA-N. The full InChI is InChI=1S/C23H18N6O10S2.Na/c1-39-16-5-3-2-4-15(16)26-28-22-18(41(36,37)38)11-12-10-17(40(33,34)35)21(20(24)19(12)23(22)30)27-25-13-6-8-14(9-7-13)29(31)32;/h2-11,30H,24H2,1H3,(H,33,34,35)(H,36,37,38);/q;+1/b27-25+,28-26+;.

What are the key properties of sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?

sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 625.55 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135422237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).