3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium

C18H23N2+ — CID 140881284

IUPAC3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium
SMILESCc1cnccc1-c1c(CC2CCCC2)ccc[n+]1C
InChIInChI=1S/C18H23N2/c1-14-13-19-10-9-17(14)18-16(8-5-11-20(18)2)12-15-6-3-4-7-15/h5,8-11,13,15H,3-4,6-7,12H2,1-2H3/q+1
InChIKeyHRPJCETVSMXSCK-UHFFFAOYSA-N
MW267.40 g/mol
LogP3.61
Rot. Bonds3

About 3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium

3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium (PubChem CID 140881284) has the molecular formula C18H23N2+ and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium
PubChem CID140881284
Molecular FormulaC18H23N2+
Molecular Weight267.40 g/mol
Exact Mass267.19
IUPAC Name3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium
SMILESCc1cnccc1-c1c(CC2CCCC2)ccc[n+]1C
InChIInChI=1S/C18H23N2/c1-14-13-19-10-9-17(14)18-16(8-5-11-20(18)2)12-15-6-3-4-7-15/h5,8-11,13,15H,3-4,6-7,12H2,1-2H3/q+1
InChIKeyHRPJCETVSMXSCK-UHFFFAOYSA-N
XLogP3.61
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium?
The IUPAC name of 3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium (CID 140881284) is 3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium.
What is the SMILES notation for 3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium?
The canonical SMILES for 3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium is Cc1cnccc1-c1c(CC2CCCC2)ccc[n+]1C.
What is the InChIKey of 3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium?
The InChIKey is HRPJCETVSMXSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2/c1-14-13-19-10-9-17(14)18-16(8-5-11-20(18)2)12-15-6-3-4-7-15/h5,8-11,13,15H,3-4,6-7,12H2,1-2H3/q+1.
What are the key properties of 3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium?
3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium has a molecular weight of 267.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-1-methyl-2-(3-methyl-4-pyridinyl)pyridin-1-ium is sourced from PubChem (CID 140881284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).