2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone

C18H21N2O+ — CID 22220847

IUPAC2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(C[n+]1ccccc1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C18H21N2O/c21-18(19-11-6-7-12-19)15-20-13-5-4-10-17(20)14-16-8-2-1-3-9-16/h1-5,8-10,13H,6-7,11-12,14-15H2/q+1
InChIKeySWOHGQTZBGUSPK-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.19
Rot. Bonds4

About 2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone

2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 22220847) has the molecular formula C18H21N2O+ and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone
PubChem CID22220847
Molecular FormulaC18H21N2O+
Molecular Weight281.38 g/mol
Exact Mass281.16
IUPAC Name2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone
SMILESO=C(C[n+]1ccccc1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C18H21N2O/c21-18(19-11-6-7-12-19)15-20-13-5-4-10-17(20)14-16-8-2-1-3-9-16/h1-5,8-10,13H,6-7,11-12,14-15H2/q+1
InChIKeySWOHGQTZBGUSPK-UHFFFAOYSA-N
XLogP2.19
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.19
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-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(2-benzylbenzimidazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 16995636
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
azocan-1-yl-(2-benzylphenyl)methanone
CID 112793165
3-oxo-N-(3-phenylpropyl)-3-piperidin-1-ylpropanamide
CID 108942374
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
2-(3-phenylpropylamino)-1-pyrrolidin-1-ylethanone
CID 60672286

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone (CID 22220847) is 2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone is O=C(C[n+]1ccccc1Cc1ccccc1)N1CCCC1.
What is the InChIKey of 2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is SWOHGQTZBGUSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O/c21-18(19-11-6-7-12-19)15-20-13-5-4-10-17(20)14-16-8-2-1-3-9-16/h1-5,8-10,13H,6-7,11-12,14-15H2/q+1.
What are the key properties of 2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone?
2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 281.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylpyridin-1-ium-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 22220847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).