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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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).