3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium

C15H23N2+ — CID 21040173

IUPAC3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium
SMILESCC/C=C/C[n+]1cccc(C2CCCN2C)c1
InChIInChI=1S/C15H23N2/c1-3-4-5-11-17-12-6-8-14(13-17)15-9-7-10-16(15)2/h4-6,8,12-13,15H,3,7,9-11H2,1-2H3/q+1/b5-4+
InChIKeyNHWGLCGGWUGHSC-SNAWJCMRSA-N
MW231.36 g/mol
LogP2.71
Rot. Bonds4

About 3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium

3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium (PubChem CID 21040173) has the molecular formula C15H23N2+ and a molecular weight of 231.36 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium
PubChem CID21040173
Molecular FormulaC15H23N2+
Molecular Weight231.36 g/mol
Exact Mass231.19
IUPAC Name3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium
SMILESCC/C=C/C[n+]1cccc(C2CCCN2C)c1
InChIInChI=1S/C15H23N2/c1-3-4-5-11-17-12-6-8-14(13-17)15-9-7-10-16(15)2/h4-6,8,12-13,15H,3,7,9-11H2,1-2H3/q+1/b5-4+
InChIKeyNHWGLCGGWUGHSC-SNAWJCMRSA-N
XLogP2.71
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Nicotine
CID 89594
Cotinine
CID 854019
Cetylpyridinium Chloride
CID 31239
Paraquat dichloride
CID 15938
Triprolidine
CID 5282443
Anabasine
CID 205586
3-Methylpyridine
CID 7970
(+-)-Dimethindene
CID 21855
Nornicotine
CID 91462
3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
4-Methylpyridine
CID 7963
Pheniramine
CID 4761

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium?
The IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium (CID 21040173) is 3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium.
What is the SMILES notation for 3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium?
The canonical SMILES for 3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium is CC/C=C/C[n+]1cccc(C2CCCN2C)c1.
What is the InChIKey of 3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium?
The InChIKey is NHWGLCGGWUGHSC-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H23N2/c1-3-4-5-11-17-12-6-8-14(13-17)15-9-7-10-16(15)2/h4-6,8,12-13,15H,3,7,9-11H2,1-2H3/q+1/b5-4+.
What are the key properties of 3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium?
3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium has a molecular weight of 231.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium is sourced from PubChem (CID 21040173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).