2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium

C19H31FN+ — CID 123645334

IUPAC2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium
SMILESC=C1C(=CC)C(C)(CC)C(CC)(CC)[N+](C=C(C)F)=C1C
InChIInChI=1S/C19H31FN/c1-9-17-15(6)16(7)21(13-14(5)20)19(11-3,12-4)18(17,8)10-2/h9,13H,6,10-12H2,1-5,7-8H3/q+1
InChIKeyICABZAGBCBNWPF-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.78
Rot. Bonds4

About 2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium

2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium (PubChem CID 123645334) has the molecular formula C19H31FN+ and a molecular weight of 292.46 g/mol. Its IUPAC name is 2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium.

Molecular Properties

Compound Name2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium
PubChem CID123645334
Molecular FormulaC19H31FN+
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium
SMILESC=C1C(=CC)C(C)(CC)C(CC)(CC)[N+](C=C(C)F)=C1C
InChIInChI=1S/C19H31FN/c1-9-17-15(6)16(7)21(13-14(5)20)19(11-3,12-4)18(17,8)10-2/h9,13H,6,10-12H2,1-5,7-8H3/q+1
InChIKeyICABZAGBCBNWPF-UHFFFAOYSA-N
XLogP5.78
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.78
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

3,3-Diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium
CID 123602624
(2Z,8E)-4-ethenyl-3,4-diethyl-2-ethylidene-8-(fluoromethylidene)-3-methyl-1,9-dimethylidenequinolizin-5-ium
CID 145678604
6,6-Diethyl-7,9-dimethylidene-8-prop-2-enylidene-1,2-dihydroquinolizin-5-ium
CID 90882917

Frequently Asked Questions

What is the IUPAC name of 2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium?
The IUPAC name of 2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium (CID 123645334) is 2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium.
What is the SMILES notation for 2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium?
The canonical SMILES for 2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium is C=C1C(=CC)C(C)(CC)C(CC)(CC)[N+](C=C(C)F)=C1C.
What is the InChIKey of 2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium?
The InChIKey is ICABZAGBCBNWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN/c1-9-17-15(6)16(7)21(13-14(5)20)19(11-3,12-4)18(17,8)10-2/h9,13H,6,10-12H2,1-5,7-8H3/q+1.
What are the key properties of 2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium?
2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium has a molecular weight of 292.46 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium is sourced from PubChem (CID 123645334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).