3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium

C18H25FN+ — CID 123602624

IUPAC3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium
SMILESC=C(F)C=C1C(=C)C(C)=[N+](C=CC)C(=C)C1(CC)CC
InChIInChI=1S/C18H25FN/c1-8-11-20-15(6)14(5)17(12-13(4)19)18(9-2,10-3)16(20)7/h8,11-12H,4-5,7,9-10H2,1-3,6H3/q+1
InChIKeyRKPIPRXGQPCEJT-UHFFFAOYSA-N
MW274.40 g/mol
LogP5.29
Rot. Bonds4

About 3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium

3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium (PubChem CID 123602624) has the molecular formula C18H25FN+ and a molecular weight of 274.40 g/mol. Its IUPAC name is 3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium.

Molecular Properties

Compound Name3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium
PubChem CID123602624
Molecular FormulaC18H25FN+
Molecular Weight274.40 g/mol
Exact Mass274.20
IUPAC Name3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium
SMILESC=C(F)C=C1C(=C)C(C)=[N+](C=CC)C(=C)C1(CC)CC
InChIInChI=1S/C18H25FN/c1-8-11-20-15(6)14(5)17(12-13(4)19)18(9-2,10-3)16(20)7/h8,11-12H,4-5,7,9-10H2,1-3,6H3/q+1
InChIKeyRKPIPRXGQPCEJT-UHFFFAOYSA-N
XLogP5.29
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.29
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

2,2,3-Triethyl-4-ethylidene-1-(2-fluoroprop-1-enyl)-3,6-dimethyl-5-methylidenepyridin-1-ium
CID 123645334
(2Z,8E)-4-ethenyl-3,4-diethyl-2-ethylidene-8-(fluoromethylidene)-3-methyl-1,9-dimethylidenequinolizin-5-ium
CID 145678604
4-Ethyl-3,7-dimethyl-6-methylidene-1-prop-1-enyl-5-prop-2-enylidene-4-propylazepin-1-ium
CID 123859665

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium?
The IUPAC name of 3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium (CID 123602624) is 3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium.
What is the SMILES notation for 3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium?
The canonical SMILES for 3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium is C=C(F)C=C1C(=C)C(C)=[N+](C=CC)C(=C)C1(CC)CC.
What is the InChIKey of 3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium?
The InChIKey is RKPIPRXGQPCEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN/c1-8-11-20-15(6)14(5)17(12-13(4)19)18(9-2,10-3)16(20)7/h8,11-12H,4-5,7,9-10H2,1-3,6H3/q+1.
What are the key properties of 3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium?
3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium has a molecular weight of 274.40 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-4-(2-fluoroprop-2-enylidene)-6-methyl-2,5-dimethylidene-1-prop-1-enylpyridin-1-ium is sourced from PubChem (CID 123602624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).