1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium

C30H38N+ — CID 158878234

IUPAC1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
SMILESCc1cc(C2CCCCC2)cc(-c2c3ccc(C4CCCC4)cc3cc(C)[n+]2C)c1C
InChIInChI=1S/C30H38N/c1-20-16-26(24-10-6-5-7-11-24)19-29(22(20)3)30-28-15-14-25(23-12-8-9-13-23)18-27(28)17-21(2)31(30)4/h14-19,23-24H,5-13H2,1-4H3/q+1
InChIKeyQWLZZOJQBDMHME-UHFFFAOYSA-N
MW412.64 g/mol
LogP7.96
Rot. Bonds3

About 1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium

1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium (PubChem CID 158878234) has the molecular formula C30H38N+ and a molecular weight of 412.64 g/mol. Its IUPAC name is 1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
PubChem CID158878234
Molecular FormulaC30H38N+
Molecular Weight412.64 g/mol
Exact Mass412.30
IUPAC Name1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium
SMILESCc1cc(C2CCCCC2)cc(-c2c3ccc(C4CCCC4)cc3cc(C)[n+]2C)c1C
InChIInChI=1S/C30H38N/c1-20-16-26(24-10-6-5-7-11-24)19-29(22(20)3)30-28-15-14-25(23-12-8-9-13-23)18-27(28)17-21(2)31(30)4/h14-19,23-24H,5-13H2,1-4H3/q+1
InChIKeyQWLZZOJQBDMHME-UHFFFAOYSA-N
XLogP7.96
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium with MolForge

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Related Compounds

1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-6-pentan-3-ylisoquinolin-2-ium
CID 160512883
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162077271
1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethyl-7-propan-2-ylisoquinolin-2-ium
CID 157157719
1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
CID 158880356
1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
CID 159586545
1-(5-cyclohexyl-2,3-dimethylphenyl)-4-deuterio-2,3-dimethyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 160957793
6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
6-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 158215848
4-(5-cyclopentyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethylbenzo[f]isoquinolin-3-ium
CID 159812092
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-2,3,6-trimethylisoquinolin-2-ium
CID 159478034
6-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
CID 157290080

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium?
The IUPAC name of 1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium (CID 158878234) is 1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium?
The canonical SMILES for 1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium is Cc1cc(C2CCCCC2)cc(-c2c3ccc(C4CCCC4)cc3cc(C)[n+]2C)c1C.
What is the InChIKey of 1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium?
The InChIKey is QWLZZOJQBDMHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N/c1-20-16-26(24-10-6-5-7-11-24)19-29(22(20)3)30-28-15-14-25(23-12-8-9-13-23)18-27(28)17-21(2)31(30)4/h14-19,23-24H,5-13H2,1-4H3/q+1.
What are the key properties of 1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium?
1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium has a molecular weight of 412.64 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-2,3-dimethylphenyl)-6-cyclopentyl-2,3-dimethylisoquinolin-2-ium is sourced from PubChem (CID 158878234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).