1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine

C12H15N2+ — CID 87631281

IUPAC1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine
SMILESCCN1C=CC([C+]2C=CN=CC2)=CC1
InChIInChI=1S/C12H15N2/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11/h3,5-9H,2,4,10H2,1H3/q+1
InChIKeyVFKCFVWGSQCWKZ-UHFFFAOYSA-N
MW187.27 g/mol
LogP2.32
Rot. Bonds2

About 1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine

1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine (PubChem CID 87631281) has the molecular formula C12H15N2+ and a molecular weight of 187.27 g/mol. Its IUPAC name is 1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine.

Molecular Properties

Compound Name1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine
PubChem CID87631281
Molecular FormulaC12H15N2+
Molecular Weight187.27 g/mol
Exact Mass187.12
IUPAC Name1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine
SMILESCCN1C=CC([C+]2C=CN=CC2)=CC1
InChIInChI=1S/C12H15N2/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11/h3,5-9H,2,4,10H2,1H3/q+1
InChIKeyVFKCFVWGSQCWKZ-UHFFFAOYSA-N
XLogP2.32
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

8,8a-Dihydroisoquinoline
CID 68024586
2-Methyl-4,4a-dihydroisoquinolin-2-ium
CID 68091391
3-Cyclohexa-1,5-dien-1-yl-3,4-dihydropyridine
CID 68306360
1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide
CID 87631280
2,4-Dimethyl-4,4a-dihydroisoquinolin-2-ium
CID 138494182
N-ethyl-N-[[4-(4-methyl-3H-pyridin-4-yl)cyclohexa-2,4-dien-1-yl]methyl]propan-1-amine
CID 143866555
2-methyl-3H-2,7-naphthyridine
CID 160534570
7-Methyl-4,4a-dihydroisoquinoline
CID 167009879
3-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
CID 174326068
4-(6-Methylcyclohexa-1,5-dien-1-yl)-3,4-dihydropyridine
CID 174326072
1-methyl-4-(1-methyl-3H-pyridin-1-ium-4-ylidene)pyridine
CID 102333037
2,8-Dimethyl-6,7-dihydroisoquinolin-2-ium
CID 144618114

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine?
The IUPAC name of 1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine (CID 87631281) is 1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine.
What is the SMILES notation for 1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine?
The canonical SMILES for 1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine is CCN1C=CC([C+]2C=CN=CC2)=CC1.
What is the InChIKey of 1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine?
The InChIKey is VFKCFVWGSQCWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11/h3,5-9H,2,4,10H2,1H3/q+1.
What are the key properties of 1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine?
1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine has a molecular weight of 187.27 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3H-pyridin-4-ylium-4-yl)-2H-pyridine is sourced from PubChem (CID 87631281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).