1-(1-phenylprop-2-enyl)pyridin-1-ium chloride

C14H14ClN — CID 23290371

IUPAC1-(1-phenylprop-2-enyl)pyridin-1-ium chloride
SMILESC=CC(c1ccccc1)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C14H14N.ClH/c1-2-14(13-9-5-3-6-10-13)15-11-7-4-8-12-15;/h2-12,14H,1H2;1H/q+1;/p-1
InChIKeyXFBLRHWPGARAEP-UHFFFAOYSA-M
MW231.73 g/mol
LogP-0.25
Rot. Bonds3

About 1-(1-phenylprop-2-enyl)pyridin-1-ium chloride

1-(1-phenylprop-2-enyl)pyridin-1-ium chloride (PubChem CID 23290371) has the molecular formula C14H14ClN and a molecular weight of 231.73 g/mol. Its IUPAC name is 1-(1-phenylprop-2-enyl)pyridin-1-ium chloride.

Molecular Properties

Compound Name1-(1-phenylprop-2-enyl)pyridin-1-ium chloride
PubChem CID23290371
Molecular FormulaC14H14ClN
Molecular Weight231.73 g/mol
Exact Mass231.08
IUPAC Name1-(1-phenylprop-2-enyl)pyridin-1-ium chloride
SMILESC=CC(c1ccccc1)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C14H14N.ClH/c1-2-14(13-9-5-3-6-10-13)15-11-7-4-8-12-15;/h2-12,14H,1H2;1H/q+1;/p-1
InChIKeyXFBLRHWPGARAEP-UHFFFAOYSA-M
XLogP-0.25
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

CID 147982953
CID 147982953
[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330
penta-1,4-dien-3-ylbenzene
CID 15879286
1,1-diphenylbut-3-en-2-ol
CID 88826241
1-(1-phenylethyl)pyridin-1-ium bromide
CID 70404248
(2R)-2-phenylbut-3-enenitrile
CID 92980223
1-phenoxyprop-2-enylbenzene
CID 11735962
1-iodoprop-2-enylbenzene
CID 21195039
[(1R)-1-chloroprop-2-enyl]benzene
CID 94848346
benzene;1-phenylprop-2-en-1-ol
CID 174884403
1-phenylprop-2-enyloxidanium
CID 135026196
1-chloroprop-2-enylbenzene
CID 11768772

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylprop-2-enyl)pyridin-1-ium chloride?
The IUPAC name of 1-(1-phenylprop-2-enyl)pyridin-1-ium chloride (CID 23290371) is 1-(1-phenylprop-2-enyl)pyridin-1-ium chloride.
What is the SMILES notation for 1-(1-phenylprop-2-enyl)pyridin-1-ium chloride?
The canonical SMILES for 1-(1-phenylprop-2-enyl)pyridin-1-ium chloride is C=CC(c1ccccc1)[n+]1ccccc1.[Cl-].
What is the InChIKey of 1-(1-phenylprop-2-enyl)pyridin-1-ium chloride?
The InChIKey is XFBLRHWPGARAEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N.ClH/c1-2-14(13-9-5-3-6-10-13)15-11-7-4-8-12-15;/h2-12,14H,1H2;1H/q+1;/p-1.
What are the key properties of 1-(1-phenylprop-2-enyl)pyridin-1-ium chloride?
1-(1-phenylprop-2-enyl)pyridin-1-ium chloride has a molecular weight of 231.73 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylprop-2-enyl)pyridin-1-ium chloride is sourced from PubChem (CID 23290371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).