2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde

C61H87F3N12O3 — CID 165076998

About 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde

2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 165076998) has the molecular formula C61H87F3N12O3 and a molecular weight of 1093.44 g/mol. Its IUPAC name is 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 165076998
• Molecular Formula: C61H87F3N12O3
• Molecular Weight: 1093.44 g/mol
• Exact Mass: 1092.70
• IUPAC Name: 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
• SMILES: CCCCCCn1c(CCCC)nc2c(N)nc3ccc(N4CCN(C)CC4)cc3c21.CCCCCCn1c(CCCC)nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C)CC4)cc3c21.O=CC(F)(F)F
• InChI: InChI=1S/C34H48N6O2.C25H38N6.C2HF3O/c1-6-8-10-11-17-40-31(12-9-7-2)37-32-33(40)28-22-26(39-20-18-38(3)19-21-39)14-16-29(28)36-34(32)35-24-25-13-15-27(41-4)23-30(25)42-5;1-4-6-8-9-13-31-22(10-7-5-2)28-23-24(31)20-18-19(11-12-21(20)27-25(23)26)30-16-14-29(3)15-17-30;3-2(4,5)1-6/h13-16,22-23H,6-12,17-21,24H2,1-5H3,(H,35,36);11-12,18H,4-10,13-17H2,1-3H3,(H2,26,27);1H
• InChIKey: ULXHURPRJXHUHM-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 147.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.44
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde (CID 165076998) is 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde is CCCCCCn1c(CCCC)nc2c(N)nc3ccc(N4CCN(C)CC4)cc3c21.CCCCCCn1c(CCCC)nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C)CC4)cc3c21.O=CC(F)(F)F.

What is the InChIKey of 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is ULXHURPRJXHUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O2.C25H38N6.C2HF3O/c1-6-8-10-11-17-40-31(12-9-7-2)37-32-33(40)28-22-26(39-20-18-38(3)19-21-39)14-16-29(28)36-34(32)35-24-25-13-15-27(41-4)23-30(25)42-5;1-4-6-8-9-13-31-22(10-7-5-2)28-23-24(31)20-18-19(11-12-21(20)27-25(23)26)30-16-14-29(3)15-17-30;3-2(4,5)1-6/h13-16,22-23H,6-12,17-21,24H2,1-5H3,(H,35,36);11-12,18H,4-10,13-17H2,1-3H3,(H2,26,27);1H.

What are the key properties of 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1093.44 g/mol, XLogP of 12.48, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 165076998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).