2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

C35H37N7O19S4 — CID 155009166

About 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (PubChem CID 155009166) has the molecular formula C35H37N7O19S4 and a molecular weight of 987.98 g/mol. Its IUPAC name is 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
• PubChem CID: 155009166
• Molecular Formula: C35H37N7O19S4
• Molecular Weight: 987.98 g/mol
• Exact Mass: 987.10
• IUPAC Name: 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
• SMILES: COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1/N=N/c1ccc(/N=N/c2c(C(=O)O)cc(O)c(/N=N/c3cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc3OC)c2O)cc1NC(C)=O
• InChI: InChI=1S/C35H37N7O19S4/c1-18-12-25(28(58-4)16-30(18)62(48,49)10-8-60-64(52,53)54)39-38-23-7-6-21(14-24(23)36-20(3)43)37-41-32-22(35(46)47)15-27(44)33(34(32)45)42-40-26-13-19(2)31(17-29(26)59-5)63(50,51)11-9-61-65(55,56)57/h6-7,12-17,44-45H,8-11H2,1-5H3,(H,36,43)(H,46,47)(H,52,53,54)(H,55,56,57)/b39-38+,41-37+,42-40+
• InChIKey: VIFMJJALZFVPJP-UAUWSLKUSA-N
• XLogP: 5.82
• TPSA: 394.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	987.98
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The IUPAC name of 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (CID 155009166) is 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The canonical SMILES for 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1/N=N/c1ccc(/N=N/c2c(C(=O)O)cc(O)c(/N=N/c3cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc3OC)c2O)cc1NC(C)=O.

What is the InChIKey of 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The InChIKey is VIFMJJALZFVPJP-UAUWSLKUSA-N. The full InChI is InChI=1S/C35H37N7O19S4/c1-18-12-25(28(58-4)16-30(18)62(48,49)10-8-60-64(52,53)54)39-38-23-7-6-21(14-24(23)36-20(3)43)37-41-32-22(35(46)47)15-27(44)33(34(32)45)42-40-26-13-19(2)31(17-29(26)59-5)63(50,51)11-9-61-65(55,56)57/h6-7,12-17,44-45H,8-11H2,1-5H3,(H,36,43)(H,46,47)(H,52,53,54)(H,55,56,57)/b39-38+,41-37+,42-40+.

What are the key properties of 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid has a molecular weight of 987.98 g/mol, XLogP of 5.82, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 155009166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).