1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium

C17H20N+ — CID 129309736

IUPAC1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
SMILESCC(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1
InChIInChI=1S/C17H20N/c1-14(2)17-8-6-15(7-9-17)4-5-16-10-12-18(3)13-11-16/h4-14H,1-3H3/q+1/b5-4+
InChIKeyYWUYMLSNLVFMLQ-SNAWJCMRSA-N
MW238.35 g/mol
LogP3.80
Rot. Bonds3

About 1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium

1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium (PubChem CID 129309736) has the molecular formula C17H20N+ and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
PubChem CID129309736
Molecular FormulaC17H20N+
Molecular Weight238.35 g/mol
Exact Mass238.16
IUPAC Name1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium
SMILESCC(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1
InChIInChI=1S/C17H20N/c1-14(2)17-8-6-15(7-9-17)4-5-16-10-12-18(3)13-11-16/h4-14H,1-3H3/q+1/b5-4+
InChIKeyYWUYMLSNLVFMLQ-SNAWJCMRSA-N
XLogP3.80
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.80
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

2-methyl-3-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]butanenitrile
CID 89347498
1-(2-phenylethenyl)-4-propan-2-ylbenzene
CID 53397765
pentakis(4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]benzaldehyde);4-[5,6,9,10-tetrakis(4-formylphenyl)-3,4,7,8,11-pentakis(1-methylpyridin-1-ium-4-yl)dodecan-2-yl]benzaldehyde
CID 160594563
4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]phenol
CID 122603280
1-chloro-4-[4-(4-propan-2-ylphenyl)buta-1,3-dienyl]benzene
CID 72540254
N,N-bis(4-propan-2-ylphenyl)-4-[(E)-2-[4-[(E)-2-[4-(4-propan-2-yl-N-(4-propan-2-ylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 22900193
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
1-chloro-4-[1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]ethyl]benzene
CID 122203276
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-(4-cyclopenta-2,4-dien-1-ylphenyl)ethenyl]-1-methylpyridin-1-ium
CID 102165124

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium (CID 129309736) is 1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium is CC(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?
The InChIKey is YWUYMLSNLVFMLQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H20N/c1-14(2)17-8-6-15(7-9-17)4-5-16-10-12-18(3)13-11-16/h4-14H,1-3H3/q+1/b5-4+.
What are the key properties of 1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium?
1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium has a molecular weight of 238.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-(4-propan-2-ylphenyl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 129309736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).