2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium

C20H26N+ — CID 123242941

IUPAC2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium
SMILESCc1cc(C2CCCC2)ccc1-c1c(C)c(C)cc[n+]1C
InChIInChI=1S/C20H26N/c1-14-11-12-21(4)20(16(14)3)19-10-9-18(13-15(19)2)17-7-5-6-8-17/h9-13,17H,5-8H2,1-4H3/q+1
InChIKeyCQJGYIAEVKFSCK-UHFFFAOYSA-N
MW280.44 g/mol
LogP4.76
Rot. Bonds2

About 2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium

2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium (PubChem CID 123242941) has the molecular formula C20H26N+ and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium
PubChem CID123242941
Molecular FormulaC20H26N+
Molecular Weight280.44 g/mol
Exact Mass280.21
IUPAC Name2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium
SMILESCc1cc(C2CCCC2)ccc1-c1c(C)c(C)cc[n+]1C
InChIInChI=1S/C20H26N/c1-14-11-12-21(4)20(16(14)3)19-10-9-18(13-15(19)2)17-7-5-6-8-17/h9-13,17H,5-8H2,1-4H3/q+1
InChIKeyCQJGYIAEVKFSCK-UHFFFAOYSA-N
XLogP4.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 54.76
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-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium?
The IUPAC name of 2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium (CID 123242941) is 2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium.
What is the SMILES notation for 2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium?
The canonical SMILES for 2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium is Cc1cc(C2CCCC2)ccc1-c1c(C)c(C)cc[n+]1C.
What is the InChIKey of 2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium?
The InChIKey is CQJGYIAEVKFSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N/c1-14-11-12-21(4)20(16(14)3)19-10-9-18(13-15(19)2)17-7-5-6-8-17/h9-13,17H,5-8H2,1-4H3/q+1.
What are the key properties of 2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium?
2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium has a molecular weight of 280.44 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentyl-2-methylphenyl)-1,3,4-trimethylpyridin-1-ium is sourced from PubChem (CID 123242941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).