4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium

C19H18N+ — CID 102165124

IUPAC4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(/C=C/c2ccc(C3C=CC=C3)cc2)cc1
InChIInChI=1S/C19H18N/c1-20-14-12-17(13-15-20)7-6-16-8-10-19(11-9-16)18-4-2-3-5-18/h2-15,18H,1H3/q+1/b7-6+
InChIKeyHRESHVWKXAVNKZ-VOTSOKGWSA-N
MW260.36 g/mol
LogP3.89
Rot. Bonds3

About 4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium

4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium (PubChem CID 102165124) has the molecular formula C19H18N+ and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium
PubChem CID102165124
Molecular FormulaC19H18N+
Molecular Weight260.36 g/mol
Exact Mass260.14
IUPAC Name4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccc(/C=C/c2ccc(C3C=CC=C3)cc2)cc1
InChIInChI=1S/C19H18N/c1-20-14-12-17(13-15-20)7-6-16-8-10-19(11-9-16)18-4-2-3-5-18/h2-15,18H,1H3/q+1/b7-6+
InChIKeyHRESHVWKXAVNKZ-VOTSOKGWSA-N
XLogP3.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.89
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

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-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
CID 129309736
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-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960038
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
6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene
CID 102502607
[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl] cyanate
CID 142891554
1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 71447202
1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 91995316
4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 23276210
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 139198470

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium (CID 102165124) is 4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium is C[n+]1ccc(/C=C/c2ccc(C3C=CC=C3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium?
The InChIKey is HRESHVWKXAVNKZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H18N/c1-20-14-12-17(13-15-20)7-6-16-8-10-19(11-9-16)18-4-2-3-5-18/h2-15,18H,1H3/q+1/b7-6+.
What are the key properties of 4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium?
4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium has a molecular weight of 260.36 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 102165124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).