ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium

C14H19N2+ — CID 142013032

IUPACethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium
SMILESCC.CC[n+]1ccc(-c2ccncc2)cc1
InChIInChI=1S/C12H13N2.C2H6/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11;1-2/h3-10H,2H2,1H3;1-2H3/q+1;
InChIKeyDINQZXNGYSHCPH-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.08
Rot. Bonds2

About ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium

ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium (PubChem CID 142013032) has the molecular formula C14H19N2+ and a molecular weight of 215.32 g/mol. Its IUPAC name is ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium.

Molecular Properties

Compound Nameethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium
PubChem CID142013032
Molecular FormulaC14H19N2+
Molecular Weight215.32 g/mol
Exact Mass215.15
IUPAC Nameethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium
SMILESCC.CC[n+]1ccc(-c2ccncc2)cc1
InChIInChI=1S/C12H13N2.C2H6/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11;1-2/h3-10H,2H2,1H3;1-2H3/q+1;
InChIKeyDINQZXNGYSHCPH-UHFFFAOYSA-N
XLogP3.08
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.08
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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Related Compounds

1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium
CID 11006947
ethane;4-pyridin-4-ylpyridine
CID 142013036
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881
1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
CID 174776003
1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
CID 15758991
4-pyridin-4-yl-1-[[2,4,6-triethyl-3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium trihexafluorophosphate
CID 11700906
1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
CID 177370087
1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
CID 71342806
2-(4-pyridin-4-ylpyridin-1-ium-1-yl)acetonitrile
CID 71377277
1-methyl-4-pyridin-4-ylpyridin-1-ium;hydrochloride
CID 174834692
4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate
CID 11115178

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium?
The IUPAC name of ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium (CID 142013032) is ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium.
What is the SMILES notation for ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium?
The canonical SMILES for ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium is CC.CC[n+]1ccc(-c2ccncc2)cc1.
What is the InChIKey of ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium?
The InChIKey is DINQZXNGYSHCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2.C2H6/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11;1-2/h3-10H,2H2,1H3;1-2H3/q+1;.
What are the key properties of ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium?
ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium has a molecular weight of 215.32 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium is sourced from PubChem (CID 142013032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).