1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium

C15H18N+ — CID 21333644

IUPAC1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium
SMILESCC[n+]1cccc(Cc2ccc(C)cc2)c1
InChIInChI=1S/C15H18N/c1-3-16-10-4-5-15(12-16)11-14-8-6-13(2)7-9-14/h4-10,12H,3,11H2,1-2H3/q+1
InChIKeyGDZPKURENCTLFZ-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.89
Rot. Bonds3

About 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium

1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium (PubChem CID 21333644) has the molecular formula C15H18N+ and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium
PubChem CID21333644
Molecular FormulaC15H18N+
Molecular Weight212.32 g/mol
Exact Mass212.14
IUPAC Name1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium
SMILESCC[n+]1cccc(Cc2ccc(C)cc2)c1
InChIInChI=1S/C15H18N/c1-3-16-10-4-5-15(12-16)11-14-8-6-13(2)7-9-14/h4-10,12H,3,11H2,1-2H3/q+1
InChIKeyGDZPKURENCTLFZ-UHFFFAOYSA-N
XLogP2.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.89
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 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium?
The IUPAC name of 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium (CID 21333644) is 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium?
The canonical SMILES for 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium is CC[n+]1cccc(Cc2ccc(C)cc2)c1.
What is the InChIKey of 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium?
The InChIKey is GDZPKURENCTLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N/c1-3-16-10-4-5-15(12-16)11-14-8-6-13(2)7-9-14/h4-10,12H,3,11H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium?
1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium has a molecular weight of 212.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 21333644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).