4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C27H32N+ — CID 140777994

IUPAC4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(C3CCC(C)(C)CC3)cc2)cc[n+]1C
InChIInChI=1S/C27H32N/c1-20-7-5-6-8-25(20)26-19-24(15-18-28(26)4)22-11-9-21(10-12-22)23-13-16-27(2,3)17-14-23/h5-12,15,18-19,23H,13-14,16-17H2,1-4H3/q+1
InChIKeyHLPABRLCVPJFIR-UHFFFAOYSA-N
MW370.56 g/mol
LogP6.84
Rot. Bonds3

About 4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140777994) has the molecular formula C27H32N+ and a molecular weight of 370.56 g/mol. Its IUPAC name is 4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140777994
Molecular FormulaC27H32N+
Molecular Weight370.56 g/mol
Exact Mass370.25
IUPAC Name4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1cc(-c2ccc(C3CCC(C)(C)CC3)cc2)cc[n+]1C
InChIInChI=1S/C27H32N/c1-20-7-5-6-8-25(20)26-19-24(15-18-28(26)4)22-11-9-21(10-12-22)23-13-16-27(2,3)17-14-23/h5-12,15,18-19,23H,13-14,16-17H2,1-4H3/q+1
InChIKeyHLPABRLCVPJFIR-UHFFFAOYSA-N
XLogP6.84
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 56.84
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

4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 170089897
4-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166563835
4-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 163702671
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166564143
4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium;4-(2,4-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)pyridin-1-ium
CID 160888314
4-[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 161092221
4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777868
4-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(1,1-dideuterioheptyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 159774603
1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
CID 58421065
4-[4-[(4,4-dimethylcyclohexyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3,4-dimethyl-5-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[4.5]decan-8-ylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(spiro[5.5]undecan-3-ylmethyl)phenyl]pyridin-1-ium
CID 161461602
4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[4-(2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-phenylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-propan-2-ylphenyl)pyridin-1-ium
CID 162265556
carbanide;5-cyclopentyl-1,3-dimethyl-2-(4-methylphenyl)benzene;5-cyclopentyl-1,3-dimethyl-2-[4-(4-methylphenyl)phenyl]benzene;4-(4-cyclopentyl-2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;methane;tris(osmium(2+));tris(1,2,3,4,5-pentamethylcyclopentane)
CID 162271641

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140777994) is 4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1cc(-c2ccc(C3CCC(C)(C)CC3)cc2)cc[n+]1C.
What is the InChIKey of 4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is HLPABRLCVPJFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N/c1-20-7-5-6-8-25(20)26-19-24(15-18-28(26)4)22-11-9-21(10-12-22)23-13-16-27(2,3)17-14-23/h5-12,15,18-19,23H,13-14,16-17H2,1-4H3/q+1.
What are the key properties of 4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 370.56 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140777994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).