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

C33H32N10O14S4 — CID 59237649

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

1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid (PubChem CID 59237649) has the molecular formula C33H32N10O14S4 and a molecular weight of 920.94 g/mol. Its IUPAC name is 1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid
• PubChem CID: 59237649
• Molecular Formula: C33H32N10O14S4
• Molecular Weight: 920.94 g/mol
• Exact Mass: 920.10
• IUPAC Name: 1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid
• SMILES: COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3ccc(SOOO)cc3)cc2OCCCS(=O)(=O)O)nc(N2CC2S(=O)(=O)O)n1
• InChI: InChI=1S/C33H32N10O14S4/c1-54-28-17-22(42-40-21-4-2-5-25(16-21)60(48,49)50)8-12-26(28)34-31-36-32(38-33(37-31)43-19-30(43)61(51,52)53)35-27-13-9-23(18-29(27)55-14-3-15-59(45,46)47)41-39-20-6-10-24(11-7-20)58-57-56-44/h2,4-13,16-18,30,44H,3,14-15,19H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,34,35,36,37,38)/b41-39+,42-40+
• InChIKey: IWRQYDKQDNCBGG-LMXNTIJMSA-N
• XLogP: 6.56
• TPSA: 335.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	920.94
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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 1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid?

The IUPAC name of 1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid (CID 59237649) is 1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid.

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

The canonical SMILES for 1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3ccc(SOOO)cc3)cc2OCCCS(=O)(=O)O)nc(N2CC2S(=O)(=O)O)n1.

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

The InChIKey is IWRQYDKQDNCBGG-LMXNTIJMSA-N. The full InChI is InChI=1S/C33H32N10O14S4/c1-54-28-17-22(42-40-21-4-2-5-25(16-21)60(48,49)50)8-12-26(28)34-31-36-32(38-33(37-31)43-19-30(43)61(51,52)53)35-27-13-9-23(18-29(27)55-14-3-15-59(45,46)47)41-39-20-6-10-24(11-7-20)58-57-56-44/h2,4-13,16-18,30,44H,3,14-15,19H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,34,35,36,37,38)/b41-39+,42-40+.

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

1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid has a molecular weight of 920.94 g/mol, XLogP of 6.56, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-[2-(3-sulfopropoxy)-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]aziridine-2-sulfonic acid is sourced from PubChem (CID 59237649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).