1-ethyl-5-methyl-2,3-dihydropyridin-1-ium

C8H14N+ — CID 11052934

IUPAC1-ethyl-5-methyl-2,3-dihydropyridin-1-ium
SMILESCC[N+]1=CC(C)=CCC1
InChIInChI=1S/C8H14N/c1-3-9-6-4-5-8(2)7-9/h5,7H,3-4,6H2,1-2H3/q+1
InChIKeySSPXQZWFOXRNKH-UHFFFAOYSA-N
MW124.21 g/mol
LogP1.44
Rot. Bonds1

About 1-ethyl-5-methyl-2,3-dihydropyridin-1-ium

1-ethyl-5-methyl-2,3-dihydropyridin-1-ium (PubChem CID 11052934) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is 1-ethyl-5-methyl-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-5-methyl-2,3-dihydropyridin-1-ium
PubChem CID11052934
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC Name1-ethyl-5-methyl-2,3-dihydropyridin-1-ium
SMILESCC[N+]1=CC(C)=CCC1
InChIInChI=1S/C8H14N/c1-3-9-6-4-5-8(2)7-9/h5,7H,3-4,6H2,1-2H3/q+1
InChIKeySSPXQZWFOXRNKH-UHFFFAOYSA-N
XLogP1.44
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 51.44
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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Related Compounds

[5-(Cyanomethyliminomethyl)-3,6-dihydro-2H-pyridin-1-yl]acetonitrile
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(E)-N,2-dimethylpent-2-en-1-imine
CID 12475952
5-Methyl-2,3-dihydropyridine
CID 53854191
N,N-dimethyl-3-(2-methylpent-2-enylideneamino)propan-1-amine
CID 54544812
5-methyl-3H-pyridin-1-ium
CID 57233424
N,N-dimethyl-2-(2H-pyrrol-4-yl)ethanamine
CID 58398140
5-Propan-2-yl-2,3-dihydropyridine
CID 59752208
5-Propyl-2,3-dihydropyridine
CID 67965940
(3R)-5-ethyl-3-methyl-2,3-dihydropyridine
CID 68164985
1-(2,3-dihydropyridin-5-yl)-N,N-dimethylmethanamine
CID 68216038
5-Ethyl-2,3-dihydropyridine
CID 68387499
(3S)-3,5-dimethyl-2,3-dihydropyridine
CID 70326135

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-2,3-dihydropyridin-1-ium?
The IUPAC name of 1-ethyl-5-methyl-2,3-dihydropyridin-1-ium (CID 11052934) is 1-ethyl-5-methyl-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 1-ethyl-5-methyl-2,3-dihydropyridin-1-ium?
The canonical SMILES for 1-ethyl-5-methyl-2,3-dihydropyridin-1-ium is CC[N+]1=CC(C)=CCC1.
What is the InChIKey of 1-ethyl-5-methyl-2,3-dihydropyridin-1-ium?
The InChIKey is SSPXQZWFOXRNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N/c1-3-9-6-4-5-8(2)7-9/h5,7H,3-4,6H2,1-2H3/q+1.
What are the key properties of 1-ethyl-5-methyl-2,3-dihydropyridin-1-ium?
1-ethyl-5-methyl-2,3-dihydropyridin-1-ium has a molecular weight of 124.21 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 11052934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).