3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid

C32H26N6O13S3 — CID 154602860

About 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid

3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid (PubChem CID 154602860) has the molecular formula C32H26N6O13S3 and a molecular weight of 798.79 g/mol. Its IUPAC name is 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid
• PubChem CID: 154602860
• Molecular Formula: C32H26N6O13S3
• Molecular Weight: 798.79 g/mol
• Exact Mass: 798.07
• IUPAC Name: 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid
• SMILES: Cc1ccc(/N=N/c2c(C(=O)O)cc(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc34)c2O)cc1
• InChI: InChI=1S/C32H26N6O13S3/c1-18-2-4-19(5-3-18)34-37-29-25(32(41)42)17-28(39)30(31(29)40)38-36-27-13-12-26(23-11-10-22(16-24(23)27)53(45,46)47)35-33-20-6-8-21(9-7-20)52(43,44)15-14-51-54(48,49)50/h2-13,16-17,39-40H,14-15H2,1H3,(H,41,42)(H,45,46,47)(H,48,49,50)/b35-33+,37-34+,38-36+
• InChIKey: XLJCRDHFTLXISS-VNMKFWJHSA-N
• XLogP: 7.34
• TPSA: 304.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.79
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	5
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid?

The IUPAC name of 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid (CID 154602860) is 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid.

What is the SMILES notation for 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid?

The canonical SMILES for 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid is Cc1ccc(/N=N/c2c(C(=O)O)cc(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc34)c2O)cc1.

What is the InChIKey of 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid?

The InChIKey is XLJCRDHFTLXISS-VNMKFWJHSA-N. The full InChI is InChI=1S/C32H26N6O13S3/c1-18-2-4-19(5-3-18)34-37-29-25(32(41)42)17-28(39)30(31(29)40)38-36-27-13-12-26(23-11-10-22(16-24(23)27)53(45,46)47)35-33-20-6-8-21(9-7-20)52(43,44)15-14-51-54(48,49)50/h2-13,16-17,39-40H,14-15H2,1H3,(H,41,42)(H,45,46,47)(H,48,49,50)/b35-33+,37-34+,38-36+.

What are the key properties of 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid?

3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid has a molecular weight of 798.79 g/mol, XLogP of 7.34, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid is sourced from PubChem (CID 154602860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).