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

C31H30N10O11S3 — CID 144569056

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

4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 144569056) has the molecular formula C31H30N10O11S3 and a molecular weight of 814.84 g/mol. Its IUPAC name is 4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 144569056
• Molecular Formula: C31H30N10O11S3
• Molecular Weight: 814.84 g/mol
• Exact Mass: 814.13
• IUPAC Name: 4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
• SMILES: COc1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(Nc2nc(NCCS(=O)(=O)O)nc(Nc3ccc(/N=N/c4cc(S(=O)(=O)O)ccc4OC)cc3)n2)cc1
• InChI: InChI=1S/C31H30N10O11S3/c1-51-27-13-11-23(54(45,46)47)17-25(27)40-38-21-7-3-19(4-8-21)33-30-35-29(32-15-16-53(42,43)44)36-31(37-30)34-20-5-9-22(10-6-20)39-41-26-18-24(55(48,49)50)12-14-28(26)52-2/h3-14,17-18H,15-16H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H3,32,33,34,35,36,37)/b40-38+,41-39+
• InChIKey: SXEKDUMFEDJFJF-QYGUTFKISA-N
• XLogP: 6.00
• TPSA: 305.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	814.84
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid (CID 144569056) is 4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid.

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

The canonical SMILES for 4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid is COc1ccc(S(=O)(=O)O)cc1/N=N/c1ccc(Nc2nc(NCCS(=O)(=O)O)nc(Nc3ccc(/N=N/c4cc(S(=O)(=O)O)ccc4OC)cc3)n2)cc1.

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

The InChIKey is SXEKDUMFEDJFJF-QYGUTFKISA-N. The full InChI is InChI=1S/C31H30N10O11S3/c1-51-27-13-11-23(54(45,46)47)17-25(27)40-38-21-7-3-19(4-8-21)33-30-35-29(32-15-16-53(42,43)44)36-31(37-30)34-20-5-9-22(10-6-20)39-41-26-18-24(55(48,49)50)12-14-28(26)52-2/h3-14,17-18H,15-16H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H3,32,33,34,35,36,37)/b40-38+,41-39+.

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

4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 814.84 g/mol, XLogP of 6.00, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-[[4-[[4-[4-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 144569056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).