1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium

C19H27F3N+ — CID 123826438

IUPAC1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium
SMILESC=C(C1C(C)[N+](C)(C2=CC=C(C)CC2)C=CC1(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3N/c1-13-7-9-16(10-8-13)23(6)12-11-18(4,5)17(15(23)3)14(2)19(20,21)22/h7,9,11-12,15,17H,2,8,10H2,1,3-6H3/q+1
InChIKeyQDBSJNPGRWTFSN-UHFFFAOYSA-N
MW326.43 g/mol
LogP5.73
Rot. Bonds2

About 1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium

1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium (PubChem CID 123826438) has the molecular formula C19H27F3N+ and a molecular weight of 326.43 g/mol. Its IUPAC name is 1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium
PubChem CID123826438
Molecular FormulaC19H27F3N+
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium
SMILESC=C(C1C(C)[N+](C)(C2=CC=C(C)CC2)C=CC1(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3N/c1-13-7-9-16(10-8-13)23(6)12-11-18(4,5)17(15(23)3)14(2)19(20,21)22/h7,9,11-12,15,17H,2,8,10H2,1,3-6H3/q+1
InChIKeyQDBSJNPGRWTFSN-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.43
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine
CID 129156390
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CID 132123933
(3Z,6Z)-N-[(4,4-dimethylcyclohex-2-en-1-yl)methyl]-N-ethyl-3-[(Z)-1-fluoro-3-methyl-2-methylidenepent-3-enylidene]-4-methylnona-1,6,8-trien-2-amine
CID 132124064
(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole
CID 135294797
5-(6-butan-2-yl-1-methyl-2H-pyridin-5-yl)-2-methyl-1-[(Z)-1,1,1-trifluorobut-2-en-2-yl]-2H-pyridine
CID 139453629
N-[4-(6-ethyl-3,5-difluorocyclohexa-1,3-dien-1-yl)-3,3,4-trimethylpentan-2-yl]-N,6-dimethylcyclohexa-1,5-dien-1-amine
CID 155106139
4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine
CID 170229587
1-Cyclopropyl-3-ethenyl-6-fluoro-7-methyl-4-methylidene-4a,5-dihydroquinoline
CID 143016677
N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine
CID 144936193
2-[6-(3-Ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine
CID 162550411
7,7-Diethyl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
CID 162552090
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CID 162574829

Frequently Asked Questions

What is the IUPAC name of 1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium?
The IUPAC name of 1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium (CID 123826438) is 1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium?
The canonical SMILES for 1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium is C=C(C1C(C)[N+](C)(C2=CC=C(C)CC2)C=CC1(C)C)C(F)(F)F.
What is the InChIKey of 1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium?
The InChIKey is QDBSJNPGRWTFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N/c1-13-7-9-16(10-8-13)23(6)12-11-18(4,5)17(15(23)3)14(2)19(20,21)22/h7,9,11-12,15,17H,2,8,10H2,1,3-6H3/q+1.
What are the key properties of 1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium?
1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium has a molecular weight of 326.43 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,4-tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 123826438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).