4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid

C43H48N10O14S2 — CID 59482279

About 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid

4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid (PubChem CID 59482279) has the molecular formula C43H48N10O14S2 and a molecular weight of 993.05 g/mol. Its IUPAC name is 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid
• PubChem CID: 59482279
• Molecular Formula: C43H48N10O14S2
• Molecular Weight: 993.05 g/mol
• Exact Mass: 992.28
• IUPAC Name: 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid
• SMILES: Cc1cc(Nc2nc(NCCCCCC(=O)O)nc(Nc3cc(C)c(/N=N/c4ccc(C(=O)O)cc4)cc3OCCCS(=O)(=O)O)n2)c(OCCCSOOO)cc1/N=N/c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C43H48N10O14S2/c1-26-22-34(36(64-18-6-20-68-67-66-60)24-32(26)52-50-30-13-9-28(10-14-30)39(56)57)45-42-47-41(44-17-5-3-4-8-38(54)55)48-43(49-42)46-35-23-27(2)33(25-37(35)65-19-7-21-69(61,62)63)53-51-31-15-11-29(12-16-31)40(58)59/h9-16,22-25,60H,3-8,17-21H2,1-2H3,(H,54,55)(H,56,57)(H,58,59)(H,61,62,63)(H3,44,45,46,47,48,49)/b52-50+,53-51+
• InChIKey: JWWMSQKTNRINAY-NMWXCNFPSA-N
• XLogP: 9.75
• TPSA: 347.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	993.05
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?

The IUPAC name of 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid (CID 59482279) is 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?

The canonical SMILES for 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid is Cc1cc(Nc2nc(NCCCCCC(=O)O)nc(Nc3cc(C)c(/N=N/c4ccc(C(=O)O)cc4)cc3OCCCS(=O)(=O)O)n2)c(OCCCSOOO)cc1/N=N/c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?

The InChIKey is JWWMSQKTNRINAY-NMWXCNFPSA-N. The full InChI is InChI=1S/C43H48N10O14S2/c1-26-22-34(36(64-18-6-20-68-67-66-60)24-32(26)52-50-30-13-9-28(10-14-30)39(56)57)45-42-47-41(44-17-5-3-4-8-38(54)55)48-43(49-42)46-35-23-27(2)33(25-37(35)65-19-7-21-69(61,62)63)53-51-31-15-11-29(12-16-31)40(58)59/h9-16,22-25,60H,3-8,17-21H2,1-2H3,(H,54,55)(H,56,57)(H,58,59)(H,61,62,63)(H3,44,45,46,47,48,49)/b52-50+,53-51+.

What are the key properties of 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid?

4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid has a molecular weight of 993.05 g/mol, XLogP of 9.75, 29 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(5-carboxypentylamino)-6-[4-[(4-carboxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 59482279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).