1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium

C29H38N+ — CID 160512883

IUPAC1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
SMILESCCC(CC)c1ccc2c(-c3cc(C4CCCC4)cc(C)c3C)[n+](C)c(C)cc2c1
InChIInChI=1S/C29H38N/c1-7-22(8-2)24-13-14-27-26(17-24)16-20(4)30(6)29(27)28-18-25(15-19(3)21(28)5)23-11-9-10-12-23/h13-18,22-23H,7-12H2,1-6H3/q+1
InChIKeyCYKGZLNEEZGEEG-UHFFFAOYSA-N
MW400.63 g/mol
LogP7.82
Rot. Bonds5

About 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium

1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium (PubChem CID 160512883) has the molecular formula C29H38N+ and a molecular weight of 400.63 g/mol. Its IUPAC name is 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
PubChem CID160512883
Molecular FormulaC29H38N+
Molecular Weight400.63 g/mol
Exact Mass400.30
IUPAC Name1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
SMILESCCC(CC)c1ccc2c(-c3cc(C4CCCC4)cc(C)c3C)[n+](C)c(C)cc2c1
InChIInChI=1S/C29H38N/c1-7-22(8-2)24-13-14-27-26(17-24)16-20(4)30(6)29(27)28-18-25(15-19(3)21(28)5)23-11-9-10-12-23/h13-18,22-23H,7-12H2,1-6H3/q+1
InChIKeyCYKGZLNEEZGEEG-UHFFFAOYSA-N
XLogP7.82
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 157157719
6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162077271
1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957793
4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium
CID 159812092
2,3-dimethyl-1-(5-methyl-1-benzofuran-6-yl)-6-pentan-3-ylisoquinolin-2-ium
CID 157364996
6-cyclopentyl-1-(3,5-diethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium;6-cyclopentyl-2,3-dimethyl-1-(2-methyl-5-propan-2-ylphenyl)isoquinolin-2-ium;6-cyclopentyl-1-(2,5-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium;6-cyclopentyl-2,3-dimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158411713
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155638049
4-cyclopentyl-1-methyl-2-(2-methyl-5-pentan-3-ylphenyl)pyridin-1-ium
CID 161280158
1-(5-tert-butyl-2-methylphenyl)-4-deuterio-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 158913916
1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
CID 158880356

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium?
The IUPAC name of 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium (CID 160512883) is 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium?
The canonical SMILES for 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium is CCC(CC)c1ccc2c(-c3cc(C4CCCC4)cc(C)c3C)[n+](C)c(C)cc2c1.
What is the InChIKey of 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium?
The InChIKey is CYKGZLNEEZGEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N/c1-7-22(8-2)24-13-14-27-26(17-24)16-20(4)30(6)29(27)28-18-25(15-19(3)21(28)5)23-11-9-10-12-23/h13-18,22-23H,7-12H2,1-6H3/q+1.
What are the key properties of 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium?
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium has a molecular weight of 400.63 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium is sourced from PubChem (CID 160512883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).