N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine

C39H59N5 — CID 138645006

About N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine

N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 138645006) has the molecular formula C39H59N5 and a molecular weight of 597.94 g/mol. Its IUPAC name is N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

• Compound Name: N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
• PubChem CID: 138645006
• Molecular Formula: C39H59N5
• Molecular Weight: 597.94 g/mol
• Exact Mass: 597.48
• IUPAC Name: N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
• SMILES: CCCCCCCCCCCCCNCc1ccc(Cn2c(CCCC)nc3c(NC(C)(C)C)nc4ccccc4c32)cc1
• InChI: InChI=1S/C39H59N5/c1-6-8-10-11-12-13-14-15-16-17-20-28-40-29-31-24-26-32(27-25-31)30-44-35(23-9-7-2)42-36-37(44)33-21-18-19-22-34(33)41-38(36)43-39(3,4)5/h18-19,21-22,24-27,40H,6-17,20,23,28-30H2,1-5H3,(H,41,43)
• InChIKey: PLJXNXWGPCMAAM-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 54.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.94
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?

The IUPAC name of N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine (CID 138645006) is N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine.

What is the SMILES notation for N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?

The canonical SMILES for N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine is CCCCCCCCCCCCCNCc1ccc(Cn2c(CCCC)nc3c(NC(C)(C)C)nc4ccccc4c32)cc1.

What is the InChIKey of N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?

The InChIKey is PLJXNXWGPCMAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N5/c1-6-8-10-11-12-13-14-15-16-17-20-28-40-29-31-24-26-32(27-25-31)30-44-35(23-9-7-2)42-36-37(44)33-21-18-19-22-34(33)41-38(36)43-39(3,4)5/h18-19,21-22,24-27,40H,6-17,20,23,28-30H2,1-5H3,(H,41,43).

What are the key properties of N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?

N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 597.94 g/mol, XLogP of 10.59, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-butyl-1-[[4-[(tridecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 138645006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).