1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride

C61H85Br2ClN10O6 — CID 164965628

About 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride

1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride (PubChem CID 164965628) has the molecular formula C61H85Br2ClN10O6 and a molecular weight of 1249.68 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;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride
• PubChem CID: 164965628
• Molecular Formula: C61H85Br2ClN10O6
• Molecular Weight: 1249.68 g/mol
• Exact Mass: 1246.47
• IUPAC Name: 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride
• SMILES: C.C.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCN.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCNC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C32H42BrN5O4.C27H34BrN5O2.2CH4.ClH/c1-7-8-11-27-37-28-29(38(27)17-10-9-16-34-31(39)42-32(2,3)4)24-18-22(33)13-15-25(24)36-30(28)35-20-21-12-14-23(40-5)19-26(21)41-6;1-4-5-8-24-32-25-26(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;;;/h12-15,18-19H,7-11,16-17,20H2,1-6H3,(H,34,39)(H,35,36);9-12,15-16H,4-8,13-14,17,29H2,1-3H3,(H,30,31);2*1H4;1H
• InChIKey: ZYBXVRYSKSZKEL-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 186.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.68
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride?

The IUPAC name of 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride (CID 164965628) is 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride.

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;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride?

The canonical SMILES for 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride is C.C.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCN.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCNC(=O)OC(C)(C)C.Cl.

What is the InChIKey of 1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride?

The InChIKey is ZYBXVRYSKSZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrN5O4.C27H34BrN5O2.2CH4.ClH/c1-7-8-11-27-37-28-29(38(27)17-10-9-16-34-31(39)42-32(2,3)4)24-18-22(33)13-15-25(24)36-30(28)35-20-21-12-14-23(40-5)19-26(21)41-6;1-4-5-8-24-32-25-26(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;;;/h12-15,18-19H,7-11,16-17,20H2,1-6H3,(H,34,39)(H,35,36);9-12,15-16H,4-8,13-14,17,29H2,1-3H3,(H,30,31);2*1H4;1H.

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;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride?

1-(4-aminobutyl)-8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride has a molecular weight of 1249.68 g/mol, XLogP of 15.38, 25 rotatable bonds, 4 hydrogen bond donors, and 15 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;tert-butyl N-[4-[8-bromo-2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate;methane;hydrochloride is sourced from PubChem (CID 164965628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).