1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium

C33H39N2+ — CID 123981776

IUPAC1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(C)c2ccccc2-c2n(-c3c(C)cc(-c4cc(C)cc(C)c4)cc3C)cc[n+]2C1(C)CC
InChIInChI=1S/C33H39N2/c1-9-32(7)29-14-12-11-13-28(29)31-34(15-16-35(31)33(32,8)10-2)30-24(5)20-27(21-25(30)6)26-18-22(3)17-23(4)19-26/h11-21H,9-10H2,1-8H3/q+1
InChIKeyWEBSTBLPQRWUKN-UHFFFAOYSA-N
MW463.69 g/mol
LogP8.14
Rot. Bonds4

About 1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium

1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123981776) has the molecular formula C33H39N2+ and a molecular weight of 463.69 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
PubChem CID123981776
Molecular FormulaC33H39N2+
Molecular Weight463.69 g/mol
Exact Mass463.31
IUPAC Name1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(C)c2ccccc2-c2n(-c3c(C)cc(-c4cc(C)cc(C)c4)cc3C)cc[n+]2C1(C)CC
InChIInChI=1S/C33H39N2/c1-9-32(7)29-14-12-11-13-28(29)31-34(15-16-35(31)33(32,8)10-2)30-24(5)20-27(21-25(30)6)26-18-22(3)17-23(4)19-26/h11-21H,9-10H2,1-8H3/q+1
InChIKeyWEBSTBLPQRWUKN-UHFFFAOYSA-N
XLogP8.14
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123633687
5,6-diethyl-5,6-dimethyl-1-[9-methyl-1,3-bis(2-methylpropyl)carbazol-2-yl]imidazo[2,1-a]isoquinolin-4-ium
CID 123195981
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
1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123566790
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
1-[2,6-di(propan-2-yl)phenyl]-5,5-diethylimidazo[2,1-a][2]benzazepin-4-ium
CID 123858598
15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene
CID 123902878
5,6-dimethyl-1-(2,4,6-trimethylphenyl)-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 146740117
6,7-diethyl-10-fluoro-6,7-dimethylbenzo[a]quinolizin-5-ium
CID 123834920
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium
CID 157063109
2-(4-butyl-2,6-dimethylphenyl)-5,6-diethyl-1,5-dimethyl-6-propylimidazo[2,1-a]isoquinolin-4-ium
CID 123640213

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium (CID 123981776) is 1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium is CCC1(C)c2ccccc2-c2n(-c3c(C)cc(-c4cc(C)cc(C)c4)cc3C)cc[n+]2C1(C)CC.
What is the InChIKey of 1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is WEBSTBLPQRWUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N2/c1-9-32(7)29-14-12-11-13-28(29)31-34(15-16-35(31)33(32,8)10-2)30-24(5)20-27(21-25(30)6)26-18-22(3)17-23(4)19-26/h11-21H,9-10H2,1-8H3/q+1.
What are the key properties of 1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium?
1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 463.69 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylphenyl)-2,6-dimethylphenyl]-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123981776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).