6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium

C29H36N+ — CID 155638520

IUPAC6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1ccc(C2CCCCC2)cc1-c1c2ccc(C3CCCCC3)cc2cc[n+]1C
InChIInChI=1S/C29H36N/c1-21-13-14-25(23-11-7-4-8-12-23)20-28(21)29-27-16-15-24(22-9-5-3-6-10-22)19-26(27)17-18-30(29)2/h13-20,22-23H,3-12H2,1-2H3/q+1
InChIKeyBMBAUAJJKYFPCQ-UHFFFAOYSA-N
MW398.61 g/mol
LogP7.74
Rot. Bonds3

About 6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium

6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 155638520) has the molecular formula C29H36N+ and a molecular weight of 398.61 g/mol. Its IUPAC name is 6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
PubChem CID155638520
Molecular FormulaC29H36N+
Molecular Weight398.61 g/mol
Exact Mass398.28
IUPAC Name6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1ccc(C2CCCCC2)cc1-c1c2ccc(C3CCCCC3)cc2cc[n+]1C
InChIInChI=1S/C29H36N/c1-21-13-14-25(23-11-7-4-8-12-23)20-28(21)29-27-16-15-24(22-9-5-3-6-10-22)19-26(27)17-18-30(29)2/h13-20,22-23H,3-12H2,1-2H3/q+1
InChIKeyBMBAUAJJKYFPCQ-UHFFFAOYSA-N
XLogP7.74
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium with MolForge

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Related Compounds

1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155637786
6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638546
1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638753
tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane
CID 155637999
1-(5-cyclopentyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638801
tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155638086
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-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-(2-phenylpropan-2-yl)silane
CID 155637912
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638889
6-(1-adamantyl)-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-(1-adamantyl)-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 161270561

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium (CID 155638520) is 6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium is Cc1ccc(C2CCCCC2)cc1-c1c2ccc(C3CCCCC3)cc2cc[n+]1C.
What is the InChIKey of 6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is BMBAUAJJKYFPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N/c1-21-13-14-25(23-11-7-4-8-12-23)20-28(21)29-27-16-15-24(22-9-5-3-6-10-22)19-26(27)17-18-30(29)2/h13-20,22-23H,3-12H2,1-2H3/q+1.
What are the key properties of 6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium?
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 398.61 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155638520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).