3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid

C40H42N8O8S — CID 162144481

About 3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid

3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid (PubChem CID 162144481) has the molecular formula C40H42N8O8S and a molecular weight of 794.89 g/mol. Its IUPAC name is 3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
• PubChem CID: 162144481
• Molecular Formula: C40H42N8O8S
• Molecular Weight: 794.89 g/mol
• Exact Mass: 794.28
• IUPAC Name: 3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
• SMILES: CCN(CCCC(=O)O)c1nc(Cc2ccc(/N=N/c3ccccc3)cc2)nc(Cc2cc(C)c(/N=N/c3cccc(C(=O)O)c3)cc2OCCCS(=O)(=O)O)n1
• InChI: InChI=1S/C40H42N8O8S/c1-3-48(19-8-14-38(49)50)40-42-36(23-28-15-17-32(18-16-28)45-44-31-11-5-4-6-12-31)41-37(43-40)25-30-22-27(2)34(26-35(30)56-20-9-21-57(53,54)55)47-46-33-13-7-10-29(24-33)39(51)52/h4-7,10-13,15-18,22,24,26H,3,8-9,14,19-21,23,25H2,1-2H3,(H,49,50)(H,51,52)(H,53,54,55)/b45-44+,47-46+
• InChIKey: ONXHDYZYCDFXSI-SWHLYJMESA-N
• XLogP: 8.24
• TPSA: 229.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.89
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?

The IUPAC name of 3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid (CID 162144481) is 3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?

The canonical SMILES for 3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid is CCN(CCCC(=O)O)c1nc(Cc2ccc(/N=N/c3ccccc3)cc2)nc(Cc2cc(C)c(/N=N/c3cccc(C(=O)O)c3)cc2OCCCS(=O)(=O)O)n1.

What is the InChIKey of 3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?

The InChIKey is ONXHDYZYCDFXSI-SWHLYJMESA-N. The full InChI is InChI=1S/C40H42N8O8S/c1-3-48(19-8-14-38(49)50)40-42-36(23-28-15-17-32(18-16-28)45-44-31-11-5-4-6-12-31)41-37(43-40)25-30-22-27(2)34(26-35(30)56-20-9-21-57(53,54)55)47-46-33-13-7-10-29(24-33)39(51)52/h4-7,10-13,15-18,22,24,26H,3,8-9,14,19-21,23,25H2,1-2H3,(H,49,50)(H,51,52)(H,53,54,55)/b45-44+,47-46+.

What are the key properties of 3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?

3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid has a molecular weight of 794.89 g/mol, XLogP of 8.24, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[3-carboxypropyl(ethyl)amino]-6-[(4-phenyldiazenylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 162144481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).