3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid

C32H32N10O9S2 — CID 23579577

About 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid

3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (PubChem CID 23579577) has the molecular formula C32H32N10O9S2 and a molecular weight of 764.80 g/mol. Its IUPAC name is 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 23579577
• Molecular Formula: C32H32N10O9S2
• Molecular Weight: 764.80 g/mol
• Exact Mass: 764.18
• IUPAC Name: 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
• SMILES: COc1cc(/N=N/c2cccc(SOOO)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OC)nc(N(C)CCO)n1
• InChI: InChI=1S/C32H32N10O9S2/c1-42(14-15-43)32-36-30(33-26-12-10-22(18-28(26)48-2)40-38-20-6-4-8-24(16-20)52-51-50-44)35-31(37-32)34-27-13-11-23(19-29(27)49-3)41-39-21-7-5-9-25(17-21)53(45,46)47/h4-13,16-19,43-44H,14-15H2,1-3H3,(H,45,46,47)(H2,33,34,35,36,37)/b40-38+,41-39+
• InChIKey: ROFRYJVNAPGZPB-QYGUTFKISA-N
• XLogP: 7.31
• TPSA: 247.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.80
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid (CID 23579577) is 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2cccc(SOOO)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OC)nc(N(C)CCO)n1.

What is the InChIKey of 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?

The InChIKey is ROFRYJVNAPGZPB-QYGUTFKISA-N. The full InChI is InChI=1S/C32H32N10O9S2/c1-42(14-15-43)32-36-30(33-26-12-10-22(18-28(26)48-2)40-38-20-6-4-8-24(16-20)52-51-50-44)35-31(37-32)34-27-13-11-23(19-29(27)49-3)41-39-21-7-5-9-25(17-21)53(45,46)47/h4-13,16-19,43-44H,14-15H2,1-3H3,(H,45,46,47)(H2,33,34,35,36,37)/b40-38+,41-39+.

What are the key properties of 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid?

3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 764.80 g/mol, XLogP of 7.31, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[2-hydroxyethyl(methyl)amino]-6-[2-methoxy-4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 23579577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).