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

C34H36N10O14S4 — CID 88935484

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

3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 88935484) has the molecular formula C34H36N10O14S4 and a molecular weight of 936.99 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 88935484
• Molecular Formula: C34H36N10O14S4
• Molecular Weight: 936.99 g/mol
• Exact Mass: 936.13
• IUPAC Name: 3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
• SMILES: CCC(Nc1nc(Nc2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OC)nc(Nc2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)n1)S(=O)(=O)O
• InChI: InChI=1S/C34H36N10O14S4/c1-3-31(62(54,55)56)37-34-39-32(35-27-13-11-23(19-29(27)57-2)43-41-21-7-4-9-25(17-21)60(48,49)50)38-33(40-34)36-28-14-12-24(20-30(28)58-15-6-16-59(45,46)47)44-42-22-8-5-10-26(18-22)61(51,52)53/h4-5,7-14,17-20,31H,3,6,15-16H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H3,35,36,37,38,39,40)/b43-41+,44-42+
• InChIKey: CDQJIQQDGYKXIJ-CHQNLTHESA-N
• XLogP: 6.38
• TPSA: 360.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	936.99
LogP ≤ 5	6.38
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-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid (CID 88935484) is 3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid.

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

The canonical SMILES for 3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid is CCC(Nc1nc(Nc2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OC)nc(Nc2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)n1)S(=O)(=O)O.

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

The InChIKey is CDQJIQQDGYKXIJ-CHQNLTHESA-N. The full InChI is InChI=1S/C34H36N10O14S4/c1-3-31(62(54,55)56)37-34-39-32(35-27-13-11-23(19-29(27)57-2)43-41-21-7-4-9-25(17-21)60(48,49)50)38-33(40-34)36-28-14-12-24(20-30(28)58-15-6-16-59(45,46)47)44-42-22-8-5-10-26(18-22)61(51,52)53/h4-5,7-14,17-20,31H,3,6,15-16H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H3,35,36,37,38,39,40)/b43-41+,44-42+.

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

3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 936.99 g/mol, XLogP of 6.38, 20 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-methoxy-4-[[4-[4-[(3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-6-(1-sulfopropylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 88935484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).