3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid

C33H34N10O14S4 — CID 89039905

About 3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid

3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 89039905) has the molecular formula C33H34N10O14S4 and a molecular weight of 922.96 g/mol. Its IUPAC name is 3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 89039905
• Molecular Formula: C33H34N10O14S4
• Molecular Weight: 922.96 g/mol
• Exact Mass: 922.11
• IUPAC Name: 3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid
• SMILES: COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1Nc1nc(Nc2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)nc(NC(C)S(=O)(=O)O)n1
• InChI: InChI=1S/C33H34N10O14S4/c1-20(59(47,48)49)34-31-37-32(35-27-13-9-23(18-29(27)56-2)42-40-21-7-11-25(12-8-21)60(50,51)52)39-33(38-31)36-28-14-10-24(19-30(28)57-15-4-16-58(44,45)46)43-41-22-5-3-6-26(17-22)61(53,54)55/h3,5-14,17-20H,4,15-16H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,34,35,36,37,38,39)/b42-40+,43-41+
• InChIKey: JYEQCKXAXCYEDU-IZRQRQPJSA-N
• XLogP: 5.99
• TPSA: 360.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	922.96
LogP ≤ 5	5.99
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': '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 3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid (CID 89039905) is 3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid.

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

The canonical SMILES for 3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)ccc1Nc1nc(Nc2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)nc(NC(C)S(=O)(=O)O)n1.

What is the InChIKey of 3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is JYEQCKXAXCYEDU-IZRQRQPJSA-N. The full InChI is InChI=1S/C33H34N10O14S4/c1-20(59(47,48)49)34-31-37-32(35-27-13-9-23(18-29(27)56-2)42-40-21-7-11-25(12-8-21)60(50,51)52)39-33(38-31)36-28-14-10-24(19-30(28)57-15-4-16-58(44,45)46)43-41-22-5-3-6-26(17-22)61(53,54)55/h3,5-14,17-20H,4,15-16H2,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,34,35,36,37,38,39)/b42-40+,43-41+.

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

3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 922.96 g/mol, XLogP of 5.99, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[2-methoxy-4-[(4-sulfophenyl)diazenyl]anilino]-6-(1-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 89039905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).