3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium

C18H28N+ — CID 123978373

IUPAC3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium
SMILESC=CC1C(C=CC)=C(C)C(=C)/[N+](=C\C)C1(CC)CC
InChIInChI=1S/C18H28N/c1-8-13-16-14(6)15(7)19(12-5)18(10-3,11-4)17(16)9-2/h8-9,12-13,17H,2,7,10-11H2,1,3-6H3/q+1/b13-8?,19-12+
InChIKeyWROXWWFMBHWXAX-FZEPMRKDSA-N
MW258.43 g/mol
LogP4.87
Rot. Bonds4

About 3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium

3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium (PubChem CID 123978373) has the molecular formula C18H28N+ and a molecular weight of 258.43 g/mol. Its IUPAC name is 3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium.

Molecular Properties

Compound Name3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium
PubChem CID123978373
Molecular FormulaC18H28N+
Molecular Weight258.43 g/mol
Exact Mass258.22
IUPAC Name3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium
SMILESC=CC1C(C=CC)=C(C)C(=C)/[N+](=C\C)C1(CC)CC
InChIInChI=1S/C18H28N/c1-8-13-16-14(6)15(7)19(12-5)18(10-3,11-4)17(16)9-2/h8-9,12-13,17H,2,7,10-11H2,1,3-6H3/q+1/b13-8?,19-12+
InChIKeyWROXWWFMBHWXAX-FZEPMRKDSA-N
XLogP4.87
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2E,3Z)-3-[(2,4-dimethylcyclobutyl)methylidene]-2-ethylidenepyridine
CID 71206431
N-[(2Z,4E,6E)-7-methyl-4-(2-methylbutyl)nona-2,4,6,8-tetraen-3-yl]prop-2-en-1-imine
CID 88267020
6-[(Z)-but-1-enyl]-4-ethyl-3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-3,4-dihydropyridine
CID 118616845
2,3-Diethyl-2,3,5-trimethyl-6-methylidene-4-prop-1-enyl-1-prop-2-enylidenepyridin-1-ium
CID 123157647
4-ethenyl-6-ethyl-1-ethylidene-5,5-dimethyl-6-prop-1-en-2-yl-2H-pyridin-1-ium
CID 123655964
4-Ethenyl-3,3-diethyl-1-ethylidene-2,6-dimethylidenepyridin-1-ium
CID 123723166
2,2-Diethyl-5-methyl-3,6-dimethylidene-4-prop-1-enyl-1-prop-2-enylidenepyridin-1-ium
CID 123792117
N-[(2E)-7-(3,4-dihydropyridin-6-yl)-3,4-dimethyl-6-prop-1-enyldeca-2,6,9-trien-2-yl]ethanimine
CID 123899882
N-[4-(8a-methyl-8H-quinolin-6-yl)-3-methylbutan-2-yl]-N-methylhexa-1,5-dien-2-amine
CID 134287846
N-ethyl-6-[6-[(E)-1-(ethylideneamino)prop-1-en-2-yl]cyclohexa-2,4-dien-1-yl]-3-methyl-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]heptan-1-amine
CID 135228935
(2E,3Z)-3-(3-ethylhexylidene)-2-prop-2-enylidenepyridine
CID 137505173
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

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium?
The IUPAC name of 3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium (CID 123978373) is 3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium.
What is the SMILES notation for 3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium?
The canonical SMILES for 3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium is C=CC1C(C=CC)=C(C)C(=C)/[N+](=C\C)C1(CC)CC.
What is the InChIKey of 3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium?
The InChIKey is WROXWWFMBHWXAX-FZEPMRKDSA-N. The full InChI is InChI=1S/C18H28N/c1-8-13-16-14(6)15(7)19(12-5)18(10-3,11-4)17(16)9-2/h8-9,12-13,17H,2,7,10-11H2,1,3-6H3/q+1/b13-8?,19-12+.
What are the key properties of 3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium?
3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium has a molecular weight of 258.43 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium is sourced from PubChem (CID 123978373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).