2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium

C32H45N2+ — CID 123640213

IUPAC2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCCCc1cc(C)c(-c2c[n+]3c(n2C)-c2ccccc2C(CC)(CCC)C3(C)CC)c(C)c1
InChIInChI=1S/C32H45N2/c1-9-13-16-25-20-23(5)29(24(6)21-25)28-22-34-30(33(28)8)26-17-14-15-18-27(26)32(12-4,19-10-2)31(34,7)11-3/h14-15,17-18,20-22H,9-13,16,19H2,1-8H3/q+1
InChIKeyLWYUTGMPHHQAKS-UHFFFAOYSA-N
MW457.73 g/mol
LogP8.19
Rot. Bonds8

About 2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium

2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123640213) has the molecular formula C32H45N2+ and a molecular weight of 457.73 g/mol. Its IUPAC name is 2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
PubChem CID123640213
Molecular FormulaC32H45N2+
Molecular Weight457.73 g/mol
Exact Mass457.36
IUPAC Name2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCCCc1cc(C)c(-c2c[n+]3c(n2C)-c2ccccc2C(CC)(CCC)C3(C)CC)c(C)c1
InChIInChI=1S/C32H45N2/c1-9-13-16-25-20-23(5)29(24(6)21-25)28-22-34-30(33(28)8)26-17-14-15-18-27(26)32(12-4,19-10-2)31(34,7)11-3/h14-15,17-18,20-22H,9-13,16,19H2,1-8H3/q+1
InChIKeyLWYUTGMPHHQAKS-UHFFFAOYSA-N
XLogP8.19
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.73
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-butylphenyl)-7-[2-[2-(1,5-dimethylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2,6-dimethylbenzo[a]quinolizin-5-ium
CID 91322756
2-butyl-6,7-diethyl-7-[3-[2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-4-phenylpyridin-1-ium-1-yl]propyl]-6-methylbenzo[a]quinolizin-5-ium
CID 123757910
9-butyl-6,7-diethyl-6-methyl-7-[2-[5,5,8,8-tetramethyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6,7-dihydroisoquinolin-2-ium-2-yl]ethyl]benzo[a]quinolizin-5-ium
CID 123198924
1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123981776
1-[7-butyl-1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123956917
2-methyl-4-nonyl-6-phenylphenol
CID 174342860
1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium
CID 123574868
6-butyl-9,10-diethyl-1,9,10-trimethylphenanthrene
CID 91539590
2-butyl-7-[7-(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluorene;2-(9,9-dipropylfluoren-2-yl)-7-[7-[3-[3-[3-[7-[7-(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluoren-2-yl]propyl]-5-methylphenyl]propyl]-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluorene
CID 159560822
10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium
CID 123820149
12-[7-butyl-9-methyl-2,4-bis(2-methylpropyl)carbazol-1-yl]-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123815500
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium (CID 123640213) is 2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium is CCCCc1cc(C)c(-c2c[n+]3c(n2C)-c2ccccc2C(CC)(CCC)C3(C)CC)c(C)c1.
What is the InChIKey of 2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is LWYUTGMPHHQAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N2/c1-9-13-16-25-20-23(5)29(24(6)21-25)28-22-34-30(33(28)8)26-17-14-15-18-27(26)32(12-4,19-10-2)31(34,7)11-3/h14-15,17-18,20-22H,9-13,16,19H2,1-8H3/q+1.
What are the key properties of 2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium?
2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 457.73 g/mol, XLogP of 8.19, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123640213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).