N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide

C42H63N5O — CID 138645202

About N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide

N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide (PubChem CID 138645202) has the molecular formula C42H63N5O and a molecular weight of 654.00 g/mol. Its IUPAC name is N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide.

Molecular Properties

• Compound Name: N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide
• PubChem CID: 138645202
• Molecular Formula: C42H63N5O
• Molecular Weight: 654.00 g/mol
• Exact Mass: 653.50
• IUPAC Name: N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N(Cc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1)C(C)(C)C
• InChI: InChI=1S/C42H63N5O/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-26-38(48)47(42(3,4)5)32-34-29-27-33(28-30-34)31-46-37(25-9-7-2)45-39-40(46)35-23-21-22-24-36(35)44-41(39)43/h21-24,27-30H,6-20,25-26,31-32H2,1-5H3,(H2,43,44)
• InChIKey: AHKXGUCJCRQAJY-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.00
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	1
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-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide?

The IUPAC name of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide (CID 138645202) is N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide.

What is the SMILES notation for N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide?

The canonical SMILES for N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide is CCCCCCCCCCCCCCCC(=O)N(Cc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1)C(C)(C)C.

What is the InChIKey of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide?

The InChIKey is AHKXGUCJCRQAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63N5O/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-26-38(48)47(42(3,4)5)32-34-29-27-33(28-30-34)31-46-37(25-9-7-2)45-39-40(46)35-23-21-22-24-36(35)44-41(39)43/h21-24,27-30H,6-20,25-26,31-32H2,1-5H3,(H2,43,44).

What are the key properties of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide?

N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide has a molecular weight of 654.00 g/mol, XLogP of 11.17, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butylhexadecanamide is sourced from PubChem (CID 138645202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).