7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C28H24ClN7O14S4 — CID 136914879

About 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136914879) has the molecular formula C28H24ClN7O14S4 and a molecular weight of 846.26 g/mol. Its IUPAC name is 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136914879
• Molecular Formula: C28H24ClN7O14S4
• Molecular Weight: 846.26 g/mol
• Exact Mass: 845.00
• IUPAC Name: 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: COc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)CCOS(=O)(=O)O)c5)n4)ccc3c2O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C28H24ClN7O14S4/c1-49-18-6-8-21(22(14-18)52(40,41)42)35-36-24-23(53(43,44)45)12-15-11-17(5-7-20(15)25(24)37)31-28-33-26(29)32-27(34-28)30-16-3-2-4-19(13-16)51(38,39)10-9-50-54(46,47)48/h2-8,11-14,37H,9-10H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,30,31,32,33,34)/b36-35+
• InChIKey: FJWYCDGEGLMHBC-ULDVOPSXSA-N
• XLogP: 4.38
• TPSA: 323.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.26
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136914879) is 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is COc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)CCOS(=O)(=O)O)c5)n4)ccc3c2O)c(S(=O)(=O)O)c1.

What is the InChIKey of 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is FJWYCDGEGLMHBC-ULDVOPSXSA-N. The full InChI is InChI=1S/C28H24ClN7O14S4/c1-49-18-6-8-21(22(14-18)52(40,41)42)35-36-24-23(53(43,44)45)12-15-11-17(5-7-20(15)25(24)37)31-28-33-26(29)32-27(34-28)30-16-3-2-4-19(13-16)51(38,39)10-9-50-54(46,47)48/h2-8,11-14,37H,9-10H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,30,31,32,33,34)/b36-35+.

What are the key properties of 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 846.26 g/mol, XLogP of 4.38, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136914879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).