4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium

C14H16N+ — CID 143419731

IUPAC4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(/C=C/C2=CC=CCC2)cc1
InChIInChI=1S/C14H16N/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-3,5,7-12H,4,6H2,1H3/q+1/b8-7+
InChIKeyIZULQJDVPSNFCW-BQYQJAHWSA-N
MW198.29 g/mol
LogP2.80
Rot. Bonds2

About 4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium

4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium (PubChem CID 143419731) has the molecular formula C14H16N+ and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium
PubChem CID143419731
Molecular FormulaC14H16N+
Molecular Weight198.29 g/mol
Exact Mass198.13
IUPAC Name4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(/C=C/C2=CC=CCC2)cc1
InChIInChI=1S/C14H16N/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-3,5,7-12H,4,6H2,1H3/q+1/b8-7+
InChIKeyIZULQJDVPSNFCW-BQYQJAHWSA-N
XLogP2.80
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethenyl)cyclohexa-1,3-diene
CID 123972073
2-N-methyl-2-N-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]cyclohexa-1,3-dien-1-yl]propane-1,2-diamine
CID 70858200
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium
CID 11506100
4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium
CID 102165124
N-methyl-4-[(E)-2-(1-methyl-2,3-dihydropyridin-1-ium-4-yl)ethenyl]-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 140586801
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline
CID 25157945
1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
CID 129309736
4-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960038
1-methyl-4-[(E)-2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethenyl]pyridin-1-ium
CID 155908650
4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide
CID 171668991

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium (CID 143419731) is 4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium is C[n+]1ccc(/C=C/C2=CC=CCC2)cc1.
What is the InChIKey of 4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium?
The InChIKey is IZULQJDVPSNFCW-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16N/c1-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-3,5,7-12H,4,6H2,1H3/q+1/b8-7+.
What are the key properties of 4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium?
4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium has a molecular weight of 198.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 143419731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).