2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid

C38H28ClN9O20S6 — CID 143039028

About 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid

2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 143039028) has the molecular formula C38H28ClN9O20S6 and a molecular weight of 1158.54 g/mol. Its IUPAC name is 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid
• PubChem CID: 143039028
• Molecular Formula: C38H28ClN9O20S6
• Molecular Weight: 1158.54 g/mol
• Exact Mass: 1156.95
• IUPAC Name: 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid
• SMILES: O=C(O)c1ccccc1Nc1nc(Cl)nc(Nc2ccc3cc(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccc(SCCOS(=O)(=O)O)cc6S(=O)(=O)O)c(O)c45)c(O)c3c2)n1
• InChI: InChI=1S/C38H28ClN9O20S6/c39-36-42-37(44-38(43-36)41-24-4-2-1-3-22(24)35(51)52)40-19-6-5-17-12-28(72(59,60)61)31(33(49)23(17)14-19)47-46-26-16-21(70(53,54)55)11-18-13-29(73(62,63)64)32(34(50)30(18)26)48-45-25-8-7-20(15-27(25)71(56,57)58)69-10-9-68-74(65,66)67/h1-8,11-16,49-50H,9-10H2,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,40,41,42,43,44)/b47-46+,48-45+
• InChIKey: KGCVIDKEMZPNII-YSZSAQRYSA-N
• XLogP: 7.16
• TPSA: 471.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1158.54
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid?

The IUPAC name of 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid (CID 143039028) is 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid.

What is the SMILES notation for 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid?

The canonical SMILES for 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1nc(Cl)nc(Nc2ccc3cc(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6ccc(SCCOS(=O)(=O)O)cc6S(=O)(=O)O)c(O)c45)c(O)c3c2)n1.

What is the InChIKey of 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid?

The InChIKey is KGCVIDKEMZPNII-YSZSAQRYSA-N. The full InChI is InChI=1S/C38H28ClN9O20S6/c39-36-42-37(44-38(43-36)41-24-4-2-1-3-22(24)35(51)52)40-19-6-5-17-12-28(72(59,60)61)31(33(49)23(17)14-19)47-46-26-16-21(70(53,54)55)11-18-13-29(73(62,63)64)32(34(50)30(18)26)48-45-25-8-7-20(15-27(25)71(56,57)58)69-10-9-68-74(65,66)67/h1-8,11-16,49-50H,9-10H2,(H,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,40,41,42,43,44)/b47-46+,48-45+.

What are the key properties of 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid?

2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 1158.54 g/mol, XLogP of 7.16, 18 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 143039028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).