4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium

C16H16N+ — CID 177386853

IUPAC4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium
SMILESC=C(/C=C/c1ccccc1)[n+]1ccc(C)cc1
InChIInChI=1S/C16H16N/c1-14-10-12-17(13-11-14)15(2)8-9-16-6-4-3-5-7-16/h3-13H,2H2,1H3/q+1/b9-8+
InChIKeyLAQFEFFFMCROLC-CMDGGOBGSA-N
MW222.31 g/mol
LogP3.47
Rot. Bonds3

About 4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium

4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium (PubChem CID 177386853) has the molecular formula C16H16N+ and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium
PubChem CID177386853
Molecular FormulaC16H16N+
Molecular Weight222.31 g/mol
Exact Mass222.13
IUPAC Name4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium
SMILESC=C(/C=C/c1ccccc1)[n+]1ccc(C)cc1
InChIInChI=1S/C16H16N/c1-14-10-12-17(13-11-14)15(2)8-9-16-6-4-3-5-7-16/h3-13H,2H2,1H3/q+1/b9-8+
InChIKeyLAQFEFFFMCROLC-CMDGGOBGSA-N
XLogP3.47
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
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N-(4-phenylbuta-1,3-dien-2-yl)hydroxylamine
CID 5080488
[(1Z)-3-methoxybuta-1,3-dienyl]benzene
CID 24972289
1-[(1E)-3-benzylbuta-1,3-dienyl]-4-methylbenzene
CID 102460258
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one
CID 4661079
[(1E,4Z)-6-methyl-3-methylidenehepta-1,4,6-trienyl]benzene
CID 142883812
3-methylidene-5-(4-methylphenyl)pent-4-en-2-ol
CID 71415026
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
ethene;toluene
CID 22237200
titanium(2+);toluene
CID 22023820

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium?
The IUPAC name of 4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium (CID 177386853) is 4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium?
The canonical SMILES for 4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium is C=C(/C=C/c1ccccc1)[n+]1ccc(C)cc1.
What is the InChIKey of 4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium?
The InChIKey is LAQFEFFFMCROLC-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N/c1-14-10-12-17(13-11-14)15(2)8-9-16-6-4-3-5-7-16/h3-13H,2H2,1H3/q+1/b9-8+.
What are the key properties of 4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium?
4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium has a molecular weight of 222.31 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-1-ium is sourced from PubChem (CID 177386853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).