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

C31H46BrN5O2 — CID 155696688

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

1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane (PubChem CID 155696688) has the molecular formula C31H46BrN5O2 and a molecular weight of 600.65 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;ethane.

Molecular Properties

• Compound Name: 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane
• PubChem CID: 155696688
• Molecular Formula: C31H46BrN5O2
• Molecular Weight: 600.65 g/mol
• Exact Mass: 599.28
• IUPAC Name: 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane
• SMILES: CC.CC.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCN
• InChI: InChI=1S/C27H34BrN5O2.2C2H6/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;2*1-2/h9-12,15-16H,4-8,13-14,17,29H2,1-3H3,(H,30,31);2*1-2H3
• InChIKey: WPQMUQHUMDIFAD-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	8.11
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;ethane?

The IUPAC name of 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane (CID 155696688) is 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane.

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;ethane?

The canonical SMILES for 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane is CC.CC.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;ethane?

The InChIKey is WPQMUQHUMDIFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN5O2.2C2H6/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;2*1-2/h9-12,15-16H,4-8,13-14,17,29H2,1-3H3,(H,30,31);2*1-2H3.

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;ethane?

1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;ethane has a molecular weight of 600.65 g/mol, XLogP of 8.11, 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;ethane is sourced from PubChem (CID 155696688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).