6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium

C27H33FN+ — CID 155638963

IUPAC6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1cc(-c2c3ccc(C4CCC(C)(C)CC4)cc3cc[n+]2C)c(C)c(C)c1F
InChIInChI=1S/C27H33FN/c1-17-15-24(18(2)19(3)25(17)28)26-23-8-7-21(16-22(23)11-14-29(26)6)20-9-12-27(4,5)13-10-20/h7-8,11,14-16,20H,9-10,12-13H2,1-6H3/q+1
InChIKeyJKGLNBPRPJOPAL-UHFFFAOYSA-N
MW390.57 g/mol
LogP7.08
Rot. Bonds2

About 6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium

6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium (PubChem CID 155638963) has the molecular formula C27H33FN+ and a molecular weight of 390.57 g/mol. Its IUPAC name is 6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium.

Molecular Properties

Compound Name6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
PubChem CID155638963
Molecular FormulaC27H33FN+
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
SMILESCc1cc(-c2c3ccc(C4CCC(C)(C)CC4)cc3cc[n+]2C)c(C)c(C)c1F
InChIInChI=1S/C27H33FN/c1-17-15-24(18(2)19(3)25(17)28)26-23-8-7-21(16-22(23)11-14-29(26)6)20-9-12-27(4,5)13-10-20/h7-8,11,14-16,20H,9-10,12-13H2,1-6H3/q+1
InChIKeyJKGLNBPRPJOPAL-UHFFFAOYSA-N
XLogP7.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium with MolForge

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Related Compounds

6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
6-cyclopentyl-1-(3,5-ditert-butyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638889
3,4-dideuterio-1-[5-(2-deuteriopropan-2-yl)-2,3-dimethylphenyl]-6-(4,4-dimethylcyclohexyl)-2-methylisoquinolin-2-ium
CID 161120621
3-deuterio-6-(4,4-dimethylcyclohexyl)-2-methyl-1-[2-methyl-3,5-di(propan-2-yl)phenyl]isoquinolin-2-ium
CID 155639275
1-(3,5-dicyclohexyl-2-methylphenyl)-6-(1,1-dimethylsilinan-4-yl)-2-methylisoquinolin-2-ium
CID 155638567
6-tert-butyl-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155639085
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638546
6-tert-butyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638603
2-cyclopentyl-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171459340
1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium
CID 170384740

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium?
The IUPAC name of 6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium (CID 155638963) is 6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium.
What is the SMILES notation for 6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium?
The canonical SMILES for 6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium is Cc1cc(-c2c3ccc(C4CCC(C)(C)CC4)cc3cc[n+]2C)c(C)c(C)c1F.
What is the InChIKey of 6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium?
The InChIKey is JKGLNBPRPJOPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN/c1-17-15-24(18(2)19(3)25(17)28)26-23-8-7-21(16-22(23)11-14-29(26)6)20-9-12-27(4,5)13-10-20/h7-8,11,14-16,20H,9-10,12-13H2,1-6H3/q+1.
What are the key properties of 6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium?
6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium has a molecular weight of 390.57 g/mol, XLogP of 7.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-dimethylcyclohexyl)-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium is sourced from PubChem (CID 155638963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).