1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium

C27H34N+ — CID 157157719

IUPAC1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
SMILESCc1cc(C2CCCC2)cc(-c2c3cc(C(C)C)ccc3cc(C)[n+]2C)c1C
InChIInChI=1S/C27H34N/c1-17(2)22-11-12-23-14-19(4)28(6)27(26(23)15-22)25-16-24(13-18(3)20(25)5)21-9-7-8-10-21/h11-17,21H,7-10H2,1-6H3/q+1
InChIKeyGKHFXHCYCGIXEK-UHFFFAOYSA-N
MW372.58 g/mol
LogP7.04
Rot. Bonds3

About 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium

1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium (PubChem CID 157157719) has the molecular formula C27H34N+ and a molecular weight of 372.58 g/mol. Its IUPAC name is 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
PubChem CID157157719
Molecular FormulaC27H34N+
Molecular Weight372.58 g/mol
Exact Mass372.27
IUPAC Name1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
SMILESCc1cc(C2CCCC2)cc(-c2c3cc(C(C)C)ccc3cc(C)[n+]2C)c1C
InChIInChI=1S/C27H34N/c1-17(2)22-11-12-23-14-19(4)28(6)27(26(23)15-22)25-16-24(13-18(3)20(25)5)21-9-7-8-10-21/h11-17,21H,7-10H2,1-6H3/q+1
InChIKeyGKHFXHCYCGIXEK-UHFFFAOYSA-N
XLogP7.04
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 57.04
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-7-propan-2-ylisoquinolin-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
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
CID 158878234
1-(2,3-dimethyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409406
4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium
CID 159812092
[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
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-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 158409404
6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155638049
3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium
CID 176592510
5-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;6-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;7-cyclopentyl-2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium;2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 162226682

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium (CID 157157719) is 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium is Cc1cc(C2CCCC2)cc(-c2c3cc(C(C)C)ccc3cc(C)[n+]2C)c1C.
What is the InChIKey of 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium?
The InChIKey is GKHFXHCYCGIXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N/c1-17(2)22-11-12-23-14-19(4)28(6)27(26(23)15-22)25-16-24(13-18(3)20(25)5)21-9-7-8-10-21/h11-17,21H,7-10H2,1-6H3/q+1.
What are the key properties of 1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium?
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium has a molecular weight of 372.58 g/mol, XLogP of 7.04, 3 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-7-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 157157719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).