6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium

C27H34N+ — CID 159653282

IUPAC6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
SMILESCCC(C)c1ccc2c(-c3cc(C4CCCC4)ccc3C)[n+](C)c(C)cc2c1
InChIInChI=1S/C27H34N/c1-6-18(2)22-13-14-25-24(16-22)15-20(4)28(5)27(25)26-17-23(12-11-19(26)3)21-9-7-8-10-21/h11-18,21H,6-10H2,1-5H3/q+1
InChIKeyCWEPJLYLSROLMD-UHFFFAOYSA-N
MW372.58 g/mol
LogP7.12
Rot. Bonds4

About 6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium

6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium (PubChem CID 159653282) has the molecular formula C27H34N+ and a molecular weight of 372.58 g/mol. Its IUPAC name is 6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
PubChem CID159653282
Molecular FormulaC27H34N+
Molecular Weight372.58 g/mol
Exact Mass372.27
IUPAC Name6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
SMILESCCC(C)c1ccc2c(-c3cc(C4CCCC4)ccc3C)[n+](C)c(C)cc2c1
InChIInChI=1S/C27H34N/c1-6-18(2)22-13-14-25-24(16-22)15-20(4)28(5)27(25)26-17-23(12-11-19(26)3)21-9-7-8-10-21/h11-18,21H,6-10H2,1-5H3/q+1
InChIKeyCWEPJLYLSROLMD-UHFFFAOYSA-N
XLogP7.12
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 160512883
6-butan-2-yl-2,3-dimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium
CID 157401482
1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
CID 159586545
1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
CID 158880356
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
CID 159478034
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-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
CID 159932991
6-cyclohexyl-4-deuterio-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158393531
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
CID 157290080
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium (CID 159653282) is 6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium is CCC(C)c1ccc2c(-c3cc(C4CCCC4)ccc3C)[n+](C)c(C)cc2c1.
What is the InChIKey of 6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
The InChIKey is CWEPJLYLSROLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N/c1-6-18(2)22-13-14-25-24(16-22)15-20(4)28(5)27(25)26-17-23(12-11-19(26)3)21-9-7-8-10-21/h11-18,21H,6-10H2,1-5H3/q+1.
What are the key properties of 6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium?
6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium has a molecular weight of 372.58 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 159653282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).