2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid

C34H23N7O15S3 — CID 135855035

About 2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid

2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid (PubChem CID 135855035) has the molecular formula C34H23N7O15S3 and a molecular weight of 865.79 g/mol. Its IUPAC name is 2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
• PubChem CID: 135855035
• Molecular Formula: C34H23N7O15S3
• Molecular Weight: 865.79 g/mol
• Exact Mass: 865.04
• IUPAC Name: 2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
• SMILES: Nc1c(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4C(=O)O)c(O)c3c2)cc(S(=O)(=O)O)c2cc(SOOO)c(/N=N/c3ccccc3C(=O)O)c(O)c12
• InChI: InChI=1S/C34H23N7O15S3/c35-28-23(14-25(58(49,50)51)20-13-24(57-56-55-48)29(32(43)27(20)28)40-37-21-7-3-1-5-17(21)33(44)45)39-36-16-10-9-15-11-26(59(52,53)54)30(31(42)19(15)12-16)41-38-22-8-4-2-6-18(22)34(46)47/h1-14,42-43,48H,35H2,(H,44,45)(H,46,47)(H,49,50,51)(H,52,53,54)/b39-36+,40-37+,41-38+
• InChIKey: YTWMFBQOWYOWFX-AMKDMJSRSA-N
• XLogP: 8.55
• TPSA: 362.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	865.79
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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

Frequently Asked Questions

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

The IUPAC name of 2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid (CID 135855035) is 2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid.

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

The canonical SMILES for 2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid is Nc1c(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4C(=O)O)c(O)c3c2)cc(S(=O)(=O)O)c2cc(SOOO)c(/N=N/c3ccccc3C(=O)O)c(O)c12.

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

The InChIKey is YTWMFBQOWYOWFX-AMKDMJSRSA-N. The full InChI is InChI=1S/C34H23N7O15S3/c35-28-23(14-25(58(49,50)51)20-13-24(57-56-55-48)29(32(43)27(20)28)40-37-21-7-3-1-5-17(21)33(44)45)39-36-16-10-9-15-11-26(59(52,53)54)30(31(42)19(15)12-16)41-38-22-8-4-2-6-18(22)34(46)47/h1-14,42-43,48H,35H2,(H,44,45)(H,46,47)(H,49,50,51)(H,52,53,54)/b39-36+,40-37+,41-38+.

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

2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid has a molecular weight of 865.79 g/mol, XLogP of 8.55, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135855035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).