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

C8H14N+ — CID 123494527

IUPAC1-ethyl-3-methyl-2,3-dihydropyridin-1-ium
SMILESCC[N+]1=CC=CC(C)C1
InChIInChI=1S/C8H14N/c1-3-9-6-4-5-8(2)7-9/h4-6,8H,3,7H2,1-2H3/q+1
InChIKeyDBNNHIBNAMLXIL-UHFFFAOYSA-N
MW124.21 g/mol
LogP1.30
Rot. Bonds1

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

1-ethyl-3-methyl-2,3-dihydropyridin-1-ium (PubChem CID 123494527) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-3-methyl-2,3-dihydropyridin-1-ium
PubChem CID123494527
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC Name1-ethyl-3-methyl-2,3-dihydropyridin-1-ium
SMILESCC[N+]1=CC=CC(C)C1
InChIInChI=1S/C8H14N/c1-3-9-6-4-5-8(2)7-9/h4-6,8H,3,7H2,1-2H3/q+1
InChIKeyDBNNHIBNAMLXIL-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
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

1-Methyl-2,3-dihydropyridin-1-ium
CID 17977157
3-Methyl-2,3-dihydropyridine
CID 21471736
1-(4-Methylpent-2-enylideneamino)ethylidenetungsten
CID 58931175
3-Pent-1-enyl-2,3-dihydropyridine
CID 60055383
1,3-Dimethyl-2,3-dihydropyridin-1-ium
CID 66806709
1-Ethyl-2,3-dihydropyridin-1-ium
CID 70335833
(Z)-N,4-dimethylpent-2-en-1-imine
CID 88856577
3-Ethyl-1-methyl-2,3-dihydropyridin-1-ium
CID 123294262
N,4-dimethylpent-2-en-1-imine
CID 123588697
(E)-N,4-dimethylpent-2-en-1-imine
CID 123724296
Dimethyl(pent-2-enylidene)azanium
CID 124006850
(Z)-N-ethyl-4-methylpent-2-en-1-imine
CID 135292947

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2,3-dihydropyridin-1-ium?
The IUPAC name of 1-ethyl-3-methyl-2,3-dihydropyridin-1-ium (CID 123494527) is 1-ethyl-3-methyl-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 1-ethyl-3-methyl-2,3-dihydropyridin-1-ium?
The canonical SMILES for 1-ethyl-3-methyl-2,3-dihydropyridin-1-ium is CC[N+]1=CC=CC(C)C1.
What is the InChIKey of 1-ethyl-3-methyl-2,3-dihydropyridin-1-ium?
The InChIKey is DBNNHIBNAMLXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N/c1-3-9-6-4-5-8(2)7-9/h4-6,8H,3,7H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-methyl-2,3-dihydropyridin-1-ium?
1-ethyl-3-methyl-2,3-dihydropyridin-1-ium has a molecular weight of 124.21 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 123494527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).