1-benzylpyridin-1-ium;ethane

C16H24N+ — CID 90840399

IUPAC1-benzylpyridin-1-ium;ethane
SMILESCC.CC.c1ccc(C[n+]2ccccc2)cc1
InChIInChI=1S/C12H12N.2C2H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2/h1-10H,11H2;2*1-2H3/q+1;;
InChIKeyAUYSKBRXIDPDCI-UHFFFAOYSA-N
MW230.37 g/mol
LogP4.07
Rot. Bonds2

About 1-benzylpyridin-1-ium;ethane

1-benzylpyridin-1-ium;ethane (PubChem CID 90840399) has the molecular formula C16H24N+ and a molecular weight of 230.37 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium;ethane.

Molecular Properties

Compound Name1-benzylpyridin-1-ium;ethane
PubChem CID90840399
Molecular FormulaC16H24N+
Molecular Weight230.37 g/mol
Exact Mass230.19
IUPAC Name1-benzylpyridin-1-ium;ethane
SMILESCC.CC.c1ccc(C[n+]2ccccc2)cc1
InChIInChI=1S/C12H12N.2C2H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2/h1-10H,11H2;2*1-2H3/q+1;;
InChIKeyAUYSKBRXIDPDCI-UHFFFAOYSA-N
XLogP4.07
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 54.07
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-benzylpyridin-1-ium;copper
CID 175162288
bis(1-benzylpyridin-1-ium);tetrachlorocopper(2-)
CID 171716508
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887
2-(1-benzylpyridin-1-ium-4-yl)ethanol
CID 153354325
[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid
CID 158112302

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyridin-1-ium;ethane?
The IUPAC name of 1-benzylpyridin-1-ium;ethane (CID 90840399) is 1-benzylpyridin-1-ium;ethane.
What is the SMILES notation for 1-benzylpyridin-1-ium;ethane?
The canonical SMILES for 1-benzylpyridin-1-ium;ethane is CC.CC.c1ccc(C[n+]2ccccc2)cc1.
What is the InChIKey of 1-benzylpyridin-1-ium;ethane?
The InChIKey is AUYSKBRXIDPDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N.2C2H6/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2/h1-10H,11H2;2*1-2H3/q+1;;.
What are the key properties of 1-benzylpyridin-1-ium;ethane?
1-benzylpyridin-1-ium;ethane has a molecular weight of 230.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyridin-1-ium;ethane is sourced from PubChem (CID 90840399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).