3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide)

C46H40N12O14S4 — CID 159164977

About 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide)

3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide) (PubChem CID 159164977) has the molecular formula C46H40N12O14S4 and a molecular weight of 1113.16 g/mol. Its IUPAC name is 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide)
• PubChem CID: 159164977
• Molecular Formula: C46H40N12O14S4
• Molecular Weight: 1113.16 g/mol
• Exact Mass: 1112.17
• IUPAC Name: 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide)
• SMILES: Cc1cc(Cc2nc(Cc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4S(=O)(=O)O)c(C)c3)nc(NCCC(=O)O)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C46H40N12O8S2.2O3S/c1-29-24-31(8-19-39(29)56-54-35-12-10-34(11-13-35)52-53-36-14-17-38(18-15-36)67(61,62)63)26-43-48-44(50-46(49-43)47-23-22-45(59)60)27-32-9-20-40(30(2)25-32)57-58-41-21-16-37(28-42(41)68(64,65)66)55-51-33-6-4-3-5-7-33;2*1-4(2)3/h3-21,24-25,28H,22-23,26-27H2,1-2H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,47,48,49,50);;/b53-52+,55-51+,56-54+,58-57+
• InChIKey: KKYNHGTYRFPNDA-MBEJHHRNSA-N
• XLogP: 9.70
• TPSA: 398.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.16
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide)?

The IUPAC name of 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide) (CID 159164977) is 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide).

What is the SMILES notation for 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide)?

The canonical SMILES for 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide) is Cc1cc(Cc2nc(Cc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4S(=O)(=O)O)c(C)c3)nc(NCCC(=O)O)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide)?

The InChIKey is KKYNHGTYRFPNDA-MBEJHHRNSA-N. The full InChI is InChI=1S/C46H40N12O8S2.2O3S/c1-29-24-31(8-19-39(29)56-54-35-12-10-34(11-13-35)52-53-36-14-17-38(18-15-36)67(61,62)63)26-43-48-44(50-46(49-43)47-23-22-45(59)60)27-32-9-20-40(30(2)25-32)57-58-41-21-16-37(28-42(41)68(64,65)66)55-51-33-6-4-3-5-7-33;2*1-4(2)3/h3-21,24-25,28H,22-23,26-27H2,1-2H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,47,48,49,50);;/b53-52+,55-51+,56-54+,58-57+;;.

What are the key properties of 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide)?

3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide) has a molecular weight of 1113.16 g/mol, XLogP of 9.70, 18 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]propanoic acid;bis(sulfur trioxide) is sourced from PubChem (CID 159164977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).