2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid

C27H19N7O12S2 — CID 136591939

About 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid

2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid (PubChem CID 136591939) has the molecular formula C27H19N7O12S2 and a molecular weight of 697.62 g/mol. Its IUPAC name is 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid
• PubChem CID: 136591939
• Molecular Formula: C27H19N7O12S2
• Molecular Weight: 697.62 g/mol
• Exact Mass: 697.05
• IUPAC Name: 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid
• SMILES: O=C(O)c1ccccc1/N=N/c1c(SOOO)cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4ccccc4C(=O)O)nc(=O)[nH]3)c2c1O
• InChI: InChI=1S/C27H19N7O12S2/c35-22-20-12(10-19(47-46-45-41)21(22)34-33-17-8-4-2-6-15(17)24(38)39)9-13(48(42,43)44)11-18(20)29-26-30-25(31-27(40)32-26)28-16-7-3-1-5-14(16)23(36)37/h1-11,35,41H,(H,36,37)(H,38,39)(H,42,43,44)(H3,28,29,30,31,32,40)/b34-33+
• InChIKey: AZNPTFLWMKGDCS-JEIPZWNWSA-N
• XLogP: 5.00
• TPSA: 295.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid?

The IUPAC name of 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid (CID 136591939) is 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1/N=N/c1c(SOOO)cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4ccccc4C(=O)O)nc(=O)[nH]3)c2c1O.

What is the InChIKey of 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid?

The InChIKey is AZNPTFLWMKGDCS-JEIPZWNWSA-N. The full InChI is InChI=1S/C27H19N7O12S2/c35-22-20-12(10-19(47-46-45-41)21(22)34-33-17-8-4-2-6-15(17)24(38)39)9-13(48(42,43)44)11-18(20)29-26-30-25(31-27(40)32-26)28-16-7-3-1-5-14(16)23(36)37/h1-11,35,41H,(H,36,37)(H,38,39)(H,42,43,44)(H3,28,29,30,31,32,40)/b34-33+.

What are the key properties of 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid?

2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid has a molecular weight of 697.62 g/mol, XLogP of 5.00, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 136591939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).