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

C37H60N7O2P — CID 155472906

IUPAC2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCCCCCCCCCCCCc1cn(CCCCOn2c(CCCC)nc3c(N)nc4cc(P(C)(C)=O)ccc4c32)nn1
InChIInChI=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)
InChIKeyQNYVZCJEVHXWJX-UHFFFAOYSA-N
MW665.91 g/mol
LogP8.89
Rot. Bonds24

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 Name2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
PubChem CID155472906
Molecular FormulaC37H60N7O2P
Molecular Weight665.91 g/mol
Exact Mass665.45
IUPAC Name2-butyl-7-dimethylphosphoryl-1-[4-(4-pentadecyltriazol-1-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCCCCCCCCCCCCc1cn(CCCCOn2c(CCCC)nc3c(N)nc4cc(P(C)(C)=O)ccc4c32)nn1
InChIInChI=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)
InChIKeyQNYVZCJEVHXWJX-UHFFFAOYSA-N
XLogP8.89
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.91
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).