2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium

C19H28N+ — CID 155699276

IUPAC2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium
SMILESC=C/C=C/C=C/[N+]1=CC=C(/C=C/C(C)C)C(C)C1CC
InChIInChI=1S/C19H28N/c1-6-8-9-10-14-20-15-13-18(12-11-16(3)4)17(5)19(20)7-2/h6,8-17,19H,1,7H2,2-5H3/q+1/b9-8+,12-11+,14-10+
InChIKeyZZSZEKFKGZLZPR-AVBYDAKRSA-N
MW270.44 g/mol
LogP4.89
Rot. Bonds6

About 2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium

2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium (PubChem CID 155699276) has the molecular formula C19H28N+ and a molecular weight of 270.44 g/mol. Its IUPAC name is 2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium
PubChem CID155699276
Molecular FormulaC19H28N+
Molecular Weight270.44 g/mol
Exact Mass270.22
IUPAC Name2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium
SMILESC=C/C=C/C=C/[N+]1=CC=C(/C=C/C(C)C)C(C)C1CC
InChIInChI=1S/C19H28N/c1-6-8-9-10-14-20-15-13-18(12-11-16(3)4)17(5)19(20)7-2/h6,8-17,19H,1,7H2,2-5H3/q+1/b9-8+,12-11+,14-10+
InChIKeyZZSZEKFKGZLZPR-AVBYDAKRSA-N
XLogP4.89
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.89
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

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N-(5-cyclohexa-1,5-dien-1-yl-3-methylhept-1-en-4-yl)ethanimine
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1-Methyl-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydropyridin-1-ium
CID 123305578
2,2-Diethyl-5-methyl-3,6-dimethylidene-4-prop-1-enyl-1-prop-2-enylidenepyridin-1-ium
CID 123792117
3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium
CID 123978373
4-[(1Z,3Z)-1-[[(Z)-but-2-enylidene]amino]penta-1,3-dien-2-yl]-N-[(E)-hex-3-en-3-yl]-N-[(E)-pent-1-enyl]cyclohexa-1,5-dien-1-amine
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(2E,3Z)-3-(3-ethylhexylidene)-2-prop-2-enylidenepyridine
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N-(1-cyclohexa-2,4-dien-1-ylpropyl)-3-methylimino-N-propylpenta-1,4-dien-2-amine
CID 138751194
(Z)-2-(2,5-dimethyl-3,4-dihydro-2H-azepin-4-yl)-N,N-dimethylethenamine
CID 144323974
(E,4R)-7-imino-N,4,5-trimethyl-N-[(Z)-prop-1-enyl]hept-5-en-2-amine
CID 152996331
[(1E,3E)-3,5-dimethyl-2-[2-(prop-2-enylideneamino)butan-2-yl]hexa-1,3,5-trienyl]-methyl-methylideneazanium
CID 169834868

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium?
The IUPAC name of 2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium (CID 155699276) is 2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium?
The canonical SMILES for 2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium is C=C/C=C/C=C/[N+]1=CC=C(/C=C/C(C)C)C(C)C1CC.
What is the InChIKey of 2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium?
The InChIKey is ZZSZEKFKGZLZPR-AVBYDAKRSA-N. The full InChI is InChI=1S/C19H28N/c1-6-8-9-10-14-20-15-13-18(12-11-16(3)4)17(5)19(20)7-2/h6,8-17,19H,1,7H2,2-5H3/q+1/b9-8+,12-11+,14-10+.
What are the key properties of 2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium?
2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium has a molecular weight of 270.44 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(1E,3E)-hexa-1,3,5-trienyl]-3-methyl-4-[(E)-3-methylbut-1-enyl]-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 155699276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).