1-benzyl-N,N-dimethylpyridin-1-ium-4-amine

C14H17N2+ — CID 650665

IUPAC1-benzyl-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C14H17N2/c1-15(2)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/q+1
InChIKeyWFCLXYFMXYSPQT-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.09
Rot. Bonds3

About 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine

1-benzyl-N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 650665) has the molecular formula C14H17N2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-benzyl-N,N-dimethylpyridin-1-ium-4-amine
PubChem CID650665
Molecular FormulaC14H17N2+
Molecular Weight213.30 g/mol
Exact Mass213.14
IUPAC Name1-benzyl-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C14H17N2/c1-15(2)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/q+1
InChIKeyWFCLXYFMXYSPQT-UHFFFAOYSA-N
XLogP2.09
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.09
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 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine?
The IUPAC name of 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine (CID 650665) is 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine is CN(C)c1cc[n+](Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is WFCLXYFMXYSPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2/c1-15(2)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/q+1.
What are the key properties of 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine?
1-benzyl-N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 213.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 650665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).