2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid

C31H26ClN9O15S4 — CID 137246759

About 2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid

2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid (PubChem CID 137246759) has the molecular formula C31H26ClN9O15S4 and a molecular weight of 928.32 g/mol. Its IUPAC name is 2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid.

Molecular Properties

• Compound Name: 2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid
• PubChem CID: 137246759
• Molecular Formula: C31H26ClN9O15S4
• Molecular Weight: 928.32 g/mol
• Exact Mass: 927.01
• IUPAC Name: 2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid
• SMILES: O=C(O)c1ccc(S(=O)(=O)O)cc1/N=N/C(/N=N/c1cc(S(=O)(=O)O)cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)n2)c1O)c1ccccc1
• InChI: InChI=1S/C31H26ClN9O15S4/c32-29-35-30(33-18-7-4-8-19(13-18)57(45,46)12-11-56-60(53,54)55)37-31(36-29)34-24-15-21(59(50,51)52)16-25(26(24)42)39-41-27(17-5-2-1-3-6-17)40-38-23-14-20(58(47,48)49)9-10-22(23)28(43)44/h1-10,13-16,27,42H,11-12H2,(H,43,44)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,33,34,35,36,37)/b40-38+,41-39+
• InChIKey: HTSAWWHAYMAARA-QYGUTFKISA-N
• XLogP: 5.07
• TPSA: 376.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	928.32
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid?

The IUPAC name of 2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid (CID 137246759) is 2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid.

What is the SMILES notation for 2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid?

The canonical SMILES for 2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid is O=C(O)c1ccc(S(=O)(=O)O)cc1/N=N/C(/N=N/c1cc(S(=O)(=O)O)cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)n2)c1O)c1ccccc1.

What is the InChIKey of 2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid?

The InChIKey is HTSAWWHAYMAARA-QYGUTFKISA-N. The full InChI is InChI=1S/C31H26ClN9O15S4/c32-29-35-30(33-18-7-4-8-19(13-18)57(45,46)12-11-56-60(53,54)55)37-31(36-29)34-24-15-21(59(50,51)52)16-25(26(24)42)39-41-27(17-5-2-1-3-6-17)40-38-23-14-20(58(47,48)49)9-10-22(23)28(43)44/h1-10,13-16,27,42H,11-12H2,(H,43,44)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,33,34,35,36,37)/b40-38+,41-39+.

What are the key properties of 2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid?

2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid has a molecular weight of 928.32 g/mol, XLogP of 5.07, 17 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[3-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid is sourced from PubChem (CID 137246759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).