2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium

C22H30N+ — CID 123552926

IUPAC2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium
SMILESCc1cc(C2CCCCC2)ccc1-c1ccc(C(C)C)c[n+]1C
InChIInChI=1S/C22H30N/c1-16(2)20-11-13-22(23(4)15-20)21-12-10-19(14-17(21)3)18-8-6-5-7-9-18/h10-16,18H,5-9H2,1-4H3/q+1
InChIKeyKTWSPFAKLRVGKT-UHFFFAOYSA-N
MW308.49 g/mol
LogP5.66
Rot. Bonds3

About 2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium

2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium (PubChem CID 123552926) has the molecular formula C22H30N+ and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium
PubChem CID123552926
Molecular FormulaC22H30N+
Molecular Weight308.49 g/mol
Exact Mass308.24
IUPAC Name2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium
SMILESCc1cc(C2CCCCC2)ccc1-c1ccc(C(C)C)c[n+]1C
InChIInChI=1S/C22H30N/c1-16(2)20-11-13-22(23(4)15-20)21-12-10-19(14-17(21)3)18-8-6-5-7-9-18/h10-16,18H,5-9H2,1-4H3/q+1
InChIKeyKTWSPFAKLRVGKT-UHFFFAOYSA-N
XLogP5.66
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.66
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium (CID 123552926) is 2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium is Cc1cc(C2CCCCC2)ccc1-c1ccc(C(C)C)c[n+]1C.
What is the InChIKey of 2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The InChIKey is KTWSPFAKLRVGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N/c1-16(2)20-11-13-22(23(4)15-20)21-12-10-19(14-17(21)3)18-8-6-5-7-9-18/h10-16,18H,5-9H2,1-4H3/q+1.
What are the key properties of 2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium?
2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium has a molecular weight of 308.49 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 123552926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).