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

C33H34N10O17S5 — CID 59237665

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

2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 59237665) has the molecular formula C33H34N10O17S5 and a molecular weight of 1003.02 g/mol. Its IUPAC name is 2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 59237665
• Molecular Formula: C33H34N10O17S5
• Molecular Weight: 1003.02 g/mol
• Exact Mass: 1002.07
• IUPAC Name: 2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(/N=N/c3ccc(SOOO)cc3S(=O)(=O)O)cc2OCCCS(=O)(=O)O)n1
• InChI: InChI=1S/C33H34N10O17S5/c1-57-28-17-21(41-40-20-4-2-5-24(16-20)64(51,52)53)6-9-25(28)35-32-37-31(34-12-15-63(48,49)50)38-33(39-32)36-26-10-7-22(18-29(26)58-13-3-14-62(45,46)47)42-43-27-11-8-23(61-60-59-44)19-30(27)65(54,55)56/h2,4-11,16-19,44H,3,12-15H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H3,34,35,36,37,38,39)/b41-40+,43-42+
• InChIKey: KPMOJCORQNLQSM-LINOHWEVSA-N
• XLogP: 6.08
• TPSA: 398.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1003.02
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (CID 59237665) is 2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

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

The canonical SMILES for 2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(/N=N/c3ccc(SOOO)cc3S(=O)(=O)O)cc2OCCCS(=O)(=O)O)n1.

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

The InChIKey is KPMOJCORQNLQSM-LINOHWEVSA-N. The full InChI is InChI=1S/C33H34N10O17S5/c1-57-28-17-21(41-40-20-4-2-5-24(16-20)64(51,52)53)6-9-25(28)35-32-37-31(34-12-15-63(48,49)50)38-33(39-32)36-26-10-7-22(18-29(26)58-13-3-14-62(45,46)47)42-43-27-11-8-23(61-60-59-44)19-30(27)65(54,55)56/h2,4-11,16-19,44H,3,12-15H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H3,34,35,36,37,38,39)/b41-40+,43-42+.

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

2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 1003.02 g/mol, XLogP of 6.08, 23 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 59237665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).