1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile

C15H15N2+ — CID 18725022

IUPAC1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile
SMILESN#Cc1ccc[n+](CCCc2ccccc2)c1
InChIInChI=1S/C15H15N2/c16-12-15-9-5-11-17(13-15)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11,13H,4,8,10H2/q+1
InChIKeyKEOYUMKINVCADB-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.48
Rot. Bonds4

About 1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile

1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile (PubChem CID 18725022) has the molecular formula C15H15N2+ and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile
PubChem CID18725022
Molecular FormulaC15H15N2+
Molecular Weight223.30 g/mol
Exact Mass223.12
IUPAC Name1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile
SMILESN#Cc1ccc[n+](CCCc2ccccc2)c1
InChIInChI=1S/C15H15N2/c16-12-15-9-5-11-17(13-15)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11,13H,4,8,10H2/q+1
InChIKeyKEOYUMKINVCADB-UHFFFAOYSA-N
XLogP2.48
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.48
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-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide
CID 67958606
4-(8-phenyloctyl)benzonitrile
CID 21257462
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 158181985
1-(3-phenylpropyl)-3,4-dipropylpyridin-1-ium
CID 69395503
methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
CID 158903666
1-butyl-3-pentylpyridin-1-ium
CID 11845919
3,4-dihexyl-1-(3-phenylpropyl)pyridin-1-ium
CID 69395347
3,4-didodecyl-1-(3-phenylpropyl)pyridin-1-ium
CID 69397188
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
4-(3-pyridin-1-ium-1-ylpropyl)phenolate
CID 101142050
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile?
The IUPAC name of 1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile (CID 18725022) is 1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile is N#Cc1ccc[n+](CCCc2ccccc2)c1.
What is the InChIKey of 1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile?
The InChIKey is KEOYUMKINVCADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2/c16-12-15-9-5-11-17(13-15)10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11,13H,4,8,10H2/q+1.
What are the key properties of 1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile?
1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile has a molecular weight of 223.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 18725022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).