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

C44H67N5O — CID 138645359

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

N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butyloctadecanamide (PubChem CID 138645359) has the molecular formula C44H67N5O and a molecular weight of 682.05 g/mol. Its IUPAC name is N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butyloctadecanamide.

Molecular Properties

• Compound Name: N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butyloctadecanamide
• PubChem CID: 138645359
• Molecular Formula: C44H67N5O
• Molecular Weight: 682.05 g/mol
• Exact Mass: 681.53
• IUPAC Name: N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butyloctadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(Cc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1)C(C)(C)C
• InChI: InChI=1S/C44H67N5O/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-28-40(50)49(44(3,4)5)34-36-31-29-35(30-32-36)33-48-39(27-9-7-2)47-41-42(48)37-25-23-24-26-38(37)46-43(41)45/h23-26,29-32H,6-22,27-28,33-34H2,1-5H3,(H2,45,46)
• InChIKey: GDKMZGKSBDMSJS-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.05
LogP ≤ 5	11.95
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-butyloctadecanamide?

The IUPAC name of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butyloctadecanamide (CID 138645359) is N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butyloctadecanamide.

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

The canonical SMILES for N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butyloctadecanamide is CCCCCCCCCCCCCCCCCC(=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-butyloctadecanamide?

The InChIKey is GDKMZGKSBDMSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N5O/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-28-40(50)49(44(3,4)5)34-36-31-29-35(30-32-36)33-48-39(27-9-7-2)47-41-42(48)37-25-23-24-26-38(37)46-43(41)45/h23-26,29-32H,6-22,27-28,33-34H2,1-5H3,(H2,45,46).

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

N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-tert-butyloctadecanamide has a molecular weight of 682.05 g/mol, XLogP of 11.95, 23 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-butyloctadecanamide is sourced from PubChem (CID 138645359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).