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

C41H63N5 — CID 138618993

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

2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 138618993) has the molecular formula C41H63N5 and a molecular weight of 625.99 g/mol. Its IUPAC name is 2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

• Compound Name: 2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
• PubChem CID: 138618993
• Molecular Formula: C41H63N5
• Molecular Weight: 625.99 g/mol
• Exact Mass: 625.51
• IUPAC Name: 2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
• SMILES: CCCCCCCCCCCCCCCCCCCNCc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
• InChI: InChI=1S/C41H63N5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-31-43-32-34-27-29-35(30-28-34)33-46-38(26-6-4-2)45-39-40(46)36-24-21-22-25-37(36)44-41(39)42/h21-22,24-25,27-30,43H,3-20,23,26,31-33H2,1-2H3,(H2,42,44)
• InChIKey: RHTLOTOEIZNNNY-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 68.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.99
LogP ≤ 5	11.30
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 2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?

The IUPAC name of 2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine (CID 138618993) is 2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine.

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

The canonical SMILES for 2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine is CCCCCCCCCCCCCCCCCCCNCc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1.

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

The InChIKey is RHTLOTOEIZNNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-31-43-32-34-27-29-35(30-28-34)33-46-38(26-6-4-2)45-39-40(46)36-24-21-22-25-37(36)44-41(39)42/h21-22,24-25,27-30,43H,3-20,23,26,31-33H2,1-2H3,(H2,42,44).

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

2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 625.99 g/mol, XLogP of 11.30, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 138618993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).