5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid

C39H43Cl3N10O15S4 — CID 163978903

About 5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid

5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid (PubChem CID 163978903) has the molecular formula C39H43Cl3N10O15S4 and a molecular weight of 1126.45 g/mol. Its IUPAC name is 5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid
• PubChem CID: 163978903
• Molecular Formula: C39H43Cl3N10O15S4
• Molecular Weight: 1126.45 g/mol
• Exact Mass: 1124.09
• IUPAC Name: 5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid
• SMILES: Cc1ccc(/N=N/c2cc(OCCCS(=O)(=O)O)c(Nc3nc(NCCC(C)CO)nc(Nc4cc(Cl)c(/N=N/c5ccc(Cl)c(S(=O)(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)cc2Cl)cc1S(=O)(=O)O
• InChI: InChI=1S/C39H43Cl3N10O15S4/c1-22(21-53)9-10-43-37-46-38(44-31-17-27(41)29(19-33(31)66-11-3-13-68(54,55)56)51-49-24-6-5-23(2)35(15-24)70(60,61)62)48-39(47-37)45-32-18-28(42)30(20-34(32)67-12-4-14-69(57,58)59)52-50-25-7-8-26(40)36(16-25)71(63,64)65/h5-8,15-20,22,53H,3-4,9-14,21H2,1-2H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,43,44,45,46,47,48)/b51-49+,52-50+
• InChIKey: SWPVRMJKUZJJSG-BILXIUEVSA-N
• XLogP: 8.70
• TPSA: 380.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1126.45
LogP ≤ 5	8.70
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid?

The IUPAC name of 5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid (CID 163978903) is 5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid.

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

The canonical SMILES for 5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid is Cc1ccc(/N=N/c2cc(OCCCS(=O)(=O)O)c(Nc3nc(NCCC(C)CO)nc(Nc4cc(Cl)c(/N=N/c5ccc(Cl)c(S(=O)(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)cc2Cl)cc1S(=O)(=O)O.

What is the InChIKey of 5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid?

The InChIKey is SWPVRMJKUZJJSG-BILXIUEVSA-N. The full InChI is InChI=1S/C39H43Cl3N10O15S4/c1-22(21-53)9-10-43-37-46-38(44-31-17-27(41)29(19-33(31)66-11-3-13-68(54,55)56)51-49-24-6-5-23(2)35(15-24)70(60,61)62)48-39(47-37)45-32-18-28(42)30(20-34(32)67-12-4-14-69(57,58)59)52-50-25-7-8-26(40)36(16-25)71(63,64)65/h5-8,15-20,22,53H,3-4,9-14,21H2,1-2H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,43,44,45,46,47,48)/b51-49+,52-50+.

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

5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid has a molecular weight of 1126.45 g/mol, XLogP of 8.70, 25 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-4-[[4-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-[(4-hydroxy-3-methylbutyl)amino]-1,3,5-triazin-2-yl]amino]-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 163978903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).