3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid

C36H31N9O15S2 — CID 137256389

About 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid

3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid (PubChem CID 137256389) has the molecular formula C36H31N9O15S2 and a molecular weight of 893.83 g/mol. Its IUPAC name is 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid
• PubChem CID: 137256389
• Molecular Formula: C36H31N9O15S2
• Molecular Weight: 893.83 g/mol
• Exact Mass: 893.14
• IUPAC Name: 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid
• SMILES: Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)c(/N=N/c4ccc(NC(=O)CCOCCC(=O)O)cc4[N+](=O)[O-])c(O)c3c2N)ccc1/N=N/c1ccc(OC=O)cc1
• InChI: InChI=1S/C36H31N9O15S2/c1-19-14-22(5-8-25(19)41-39-20-2-6-23(7-3-20)60-18-46)40-43-27-17-29(61(53,54)55)24-16-30(62(56,57)58)35(36(50)33(24)34(27)37)44-42-26-9-4-21(15-28(26)45(51)52)38-31(47)10-12-59-13-11-32(48)49/h2-9,14-18,50H,10-13,37H2,1H3,(H,38,47)(H,48,49)(H,53,54,55)(H,56,57,58)/b41-39+,43-40+,44-42+
• InChIKey: ZHLZXGDIBFVPIN-LSTNYJIGSA-N
• XLogP: 7.44
• TPSA: 374.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.83
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid?

The IUPAC name of 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid (CID 137256389) is 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid.

What is the SMILES notation for 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid?

The canonical SMILES for 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid is Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)c(/N=N/c4ccc(NC(=O)CCOCCC(=O)O)cc4[N+](=O)[O-])c(O)c3c2N)ccc1/N=N/c1ccc(OC=O)cc1.

What is the InChIKey of 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid?

The InChIKey is ZHLZXGDIBFVPIN-LSTNYJIGSA-N. The full InChI is InChI=1S/C36H31N9O15S2/c1-19-14-22(5-8-25(19)41-39-20-2-6-23(7-3-20)60-18-46)40-43-27-17-29(61(53,54)55)24-16-30(62(56,57)58)35(36(50)33(24)34(27)37)44-42-26-9-4-21(15-28(26)45(51)52)38-31(47)10-12-59-13-11-32(48)49/h2-9,14-18,50H,10-13,37H2,1H3,(H,38,47)(H,48,49)(H,53,54,55)(H,56,57,58)/b41-39+,43-40+,44-42+.

What are the key properties of 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid?

3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid has a molecular weight of 893.83 g/mol, XLogP of 7.44, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[8-amino-7-[[4-[(4-formyloxyphenyl)diazenyl]-3-methylphenyl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-3-nitroanilino]-3-oxopropoxy]propanoic acid is sourced from PubChem (CID 137256389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).