3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium

C24H28N+ — CID 176592510

IUPAC3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium
SMILESCc1ccc2c[n+](C)c(-c3cc(C4CCCC4)cc(C)c3C)cc2c1
InChIInChI=1S/C24H28N/c1-16-9-10-20-15-25(4)24(14-21(20)11-16)23-13-22(12-17(2)18(23)3)19-7-5-6-8-19/h9-15,19H,5-8H2,1-4H3/q+1
InChIKeyRALYZZBULKXLPP-UHFFFAOYSA-N
MW330.50 g/mol
LogP5.91
Rot. Bonds2

About 3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium

3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium (PubChem CID 176592510) has the molecular formula C24H28N+ and a molecular weight of 330.50 g/mol. Its IUPAC name is 3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium
PubChem CID176592510
Molecular FormulaC24H28N+
Molecular Weight330.50 g/mol
Exact Mass330.22
IUPAC Name3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium
SMILESCc1ccc2c[n+](C)c(-c3cc(C4CCCC4)cc(C)c3C)cc2c1
InChIInChI=1S/C24H28N/c1-16-9-10-20-15-25(4)24(14-21(20)11-16)23-13-22(12-17(2)18(23)3)19-7-5-6-8-19/h9-15,19H,5-8H2,1-4H3/q+1
InChIKeyRALYZZBULKXLPP-UHFFFAOYSA-N
XLogP5.91
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-cyclohexyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170405417
5-cyclohexyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 156621814
2-(5-cyclopentyl-2-methylphenyl)-1,4,5-trimethylpyridin-1-ium
CID 167365538
6-(3,3-dimethylcyclopentyl)-2-methyl-8-(4-methylphenyl)-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 169055566
5-cyclopentyl-2-(5-cyclopentyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365718
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-[(1-isocyanocyclopentyl)methyl]-2-methyl-3-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 166501206
4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium
CID 159812092
4-cyclopentyl-1,6-dimethyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 166501264
2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium
CID 123242941
2-cyclopropyl-7-methylnaphthalene
CID 176713070

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium?
The IUPAC name of 3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium (CID 176592510) is 3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium.
What is the SMILES notation for 3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium?
The canonical SMILES for 3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium is Cc1ccc2c[n+](C)c(-c3cc(C4CCCC4)cc(C)c3C)cc2c1.
What is the InChIKey of 3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium?
The InChIKey is RALYZZBULKXLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N/c1-16-9-10-20-15-25(4)24(14-21(20)11-16)23-13-22(12-17(2)18(23)3)19-7-5-6-8-19/h9-15,19H,5-8H2,1-4H3/q+1.
What are the key properties of 3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium?
3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium has a molecular weight of 330.50 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopentyl-2,3-dimethylphenyl)-2,6-dimethylisoquinolin-2-ium is sourced from PubChem (CID 176592510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).