5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid

C27H19N5O13S3 — CID 135962525

About 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 135962525) has the molecular formula C27H19N5O13S3 and a molecular weight of 717.67 g/mol. Its IUPAC name is 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 135962525
• Molecular Formula: C27H19N5O13S3
• Molecular Weight: 717.67 g/mol
• Exact Mass: 717.01
• IUPAC Name: 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid
• SMILES: Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
• InChI: InChI=1S/C27H19N5O13S3/c28-19-11-16-12(8-24(19)48(41,42)43)7-23(46-45-44-37)25(26(16)34)32-31-21-5-4-20(15-3-2-14(10-17(15)21)47(38,39)40)30-29-13-1-6-22(33)18(9-13)27(35)36/h1-11,33-34,37H,28H2,(H,35,36)(H,38,39,40)(H,41,42,43)/b30-29+,32-31+
• InChIKey: DIVKMCLUZCOJKZ-PNBBGTCESA-N
• XLogP: 6.44
• TPSA: 300.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	717.67
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid (CID 135962525) is 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.

What is the InChIKey of 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid?

The InChIKey is DIVKMCLUZCOJKZ-PNBBGTCESA-N. The full InChI is InChI=1S/C27H19N5O13S3/c28-19-11-16-12(8-24(19)48(41,42)43)7-23(46-45-44-37)25(26(16)34)32-31-21-5-4-20(15-3-2-14(10-17(15)21)47(38,39)40)30-29-13-1-6-22(33)18(9-13)27(35)36/h1-11,33-34,37H,28H2,(H,35,36)(H,38,39,40)(H,41,42,43)/b30-29+,32-31+.

What are the key properties of 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid?

5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 717.67 g/mol, XLogP of 6.44, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 135962525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).