1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine

C27H34BrN5O2 — CID 155696689

About 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine

1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 155696689) has the molecular formula C27H34BrN5O2 and a molecular weight of 540.51 g/mol. Its IUPAC name is 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

• Compound Name: 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
• PubChem CID: 155696689
• Molecular Formula: C27H34BrN5O2
• Molecular Weight: 540.51 g/mol
• Exact Mass: 539.19
• IUPAC Name: 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
• SMILES: CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCN
• InChI: InChI=1S/C27H34BrN5O2/c1-4-5-8-24-32-25-26(33(24)14-7-6-13-29)21-15-19(28)10-12-22(21)31-27(25)30-17-18-9-11-20(34-2)16-23(18)35-3/h9-12,15-16H,4-8,13-14,17,29H2,1-3H3,(H,30,31)
• InChIKey: FYQKXBLDAMDUSN-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine?

The IUPAC name of 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine (CID 155696689) is 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine.

What is the SMILES notation for 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine?

The canonical SMILES for 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine is CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCN.

What is the InChIKey of 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine?

The InChIKey is FYQKXBLDAMDUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN5O2/c1-4-5-8-24-32-25-26(33(24)14-7-6-13-29)21-15-19(28)10-12-22(21)31-27(25)30-17-18-9-11-20(34-2)16-23(18)35-3/h9-12,15-16H,4-8,13-14,17,29H2,1-3H3,(H,30,31).

What are the key properties of 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine?

1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 540.51 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 155696689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).