1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium

C30H32N+ — CID 158880356

IUPAC1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
SMILESCc1ccc(C2CCCCC2)cc1-c1c2ccc(-c3ccccc3)cc2cc(C)[n+]1C
InChIInChI=1S/C30H32N/c1-21-14-15-26(24-12-8-5-9-13-24)20-29(21)30-28-17-16-25(23-10-6-4-7-11-23)19-27(28)18-22(2)31(30)3/h4,6-7,10-11,14-20,24H,5,8-9,12-13H2,1-3H3/q+1
InChIKeySGNUMNFCHKSDFW-UHFFFAOYSA-N
MW406.59 g/mol
LogP7.66
Rot. Bonds3

About 1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium

1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium (PubChem CID 158880356) has the molecular formula C30H32N+ and a molecular weight of 406.59 g/mol. Its IUPAC name is 1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
PubChem CID158880356
Molecular FormulaC30H32N+
Molecular Weight406.59 g/mol
Exact Mass406.25
IUPAC Name1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium
SMILESCc1ccc(C2CCCCC2)cc1-c1c2ccc(-c3ccccc3)cc2cc(C)[n+]1C
InChIInChI=1S/C30H32N/c1-21-14-15-26(24-12-8-5-9-13-24)20-29(21)30-28-17-16-25(23-10-6-4-7-11-23)19-27(28)18-22(2)31(30)3/h4,6-7,10-11,14-20,24H,5,8-9,12-13H2,1-3H3/q+1
InChIKeySGNUMNFCHKSDFW-UHFFFAOYSA-N
XLogP7.66
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 57.66
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-cyclopentyl-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)isoquinolin-2-ium
CID 158215848
1-(5-cyclohexyl-2-methylphenyl)-6-isocyano-2,3-dimethylisoquinolin-2-ium
CID 159586545
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-butan-2-yl-1-(5-cyclopentyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 159653282
1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638753
6-cyclohexyl-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium
CID 159379464
1-(5-cyclohexyl-2-methylphenyl)-6-(cyclopentylmethyl)-4-deuterio-2,3-dimethylisoquinolin-2-ium
CID 159932991
1-(5-cyclopentyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638801
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
1-(5-cyclohexyl-2-methylphenyl)-4-deuterio-6-(1,1-dimethylsilinan-4-yl)-2,3-dimethylisoquinolin-2-ium
CID 157290080
6-cyclohexyl-4-deuterio-1-(5-ethyl-2-methylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158393531

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium?
The IUPAC name of 1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium (CID 158880356) is 1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium.
What is the SMILES notation for 1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium?
The canonical SMILES for 1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium is Cc1ccc(C2CCCCC2)cc1-c1c2ccc(-c3ccccc3)cc2cc(C)[n+]1C.
What is the InChIKey of 1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium?
The InChIKey is SGNUMNFCHKSDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N/c1-21-14-15-26(24-12-8-5-9-13-24)20-29(21)30-28-17-16-25(23-10-6-4-7-11-23)19-27(28)18-22(2)31(30)3/h4,6-7,10-11,14-20,24H,5,8-9,12-13H2,1-3H3/q+1.
What are the key properties of 1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium?
1-(5-cyclohexyl-2-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium has a molecular weight of 406.59 g/mol, XLogP of 7.66, 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-methylphenyl)-2,3-dimethyl-6-phenylisoquinolin-2-ium is sourced from PubChem (CID 158880356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).