2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine

C37H60N7O2P — CID 155472906

About 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine

2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine (PubChem CID 155472906) has the molecular formula C37H60N7O2P and a molecular weight of 665.91 g/mol. Its IUPAC name is 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

• Compound Name: 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
• PubChem CID: 155472906
• Molecular Formula: C37H60N7O2P
• Molecular Weight: 665.91 g/mol
• Exact Mass: 665.45
• IUPAC Name: 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
• SMILES: CCCCCCCCCCCCCCCc1cn(CCCCOn2c(CCCC)nc3c(N)nc4cc(P(C)(C)=O)ccc4c32)nn1
• InChI: InChI=1S/C37H60N7O2P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-22-30-29-43(42-41-30)26-20-21-27-46-44-34(23-8-6-2)40-35-36(44)32-25-24-31(47(3,4)45)28-33(32)39-37(35)38/h24-25,28-29H,5-23,26-27H2,1-4H3,(H2,38,39)
• InChIKey: QNYVZCJEVHXWJX-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 113.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.91
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine?

The IUPAC name of 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine (CID 155472906) is 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine.

What is the SMILES notation for 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine?

The canonical SMILES for 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine is CCCCCCCCCCCCCCCc1cn(CCCCOn2c(CCCC)nc3c(N)nc4cc(P(C)(C)=O)ccc4c32)nn1.

What is the InChIKey of 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine?

The InChIKey is QNYVZCJEVHXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N7O2P/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-22-30-29-43(42-41-30)26-20-21-27-46-44-34(23-8-6-2)40-35-36(44)32-25-24-31(47(3,4)45)28-33(32)39-37(35)38/h24-25,28-29H,5-23,26-27H2,1-4H3,(H2,38,39).

What are the key properties of 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine?

2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 665.91 g/mol, XLogP of 8.89, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 155472906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).