4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one

C20H21N2O+ — CID 4225602

IUPAC4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one
SMILESCCC1CC(=Cc2cccnc2)C(=O)C(=Cc2ccc[nH+]c2)C1
InChIInChI=1S/C20H20N2O/c1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17/h3-8,11-15H,2,9-10H2,1H3/p+1
InChIKeyMMBSCBVEHMETSA-UHFFFAOYSA-O
MW305.40 g/mol
LogP3.75
Rot. Bonds3

About 4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one

4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one (PubChem CID 4225602) has the molecular formula C20H21N2O+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one
PubChem CID4225602
Molecular FormulaC20H21N2O+
Molecular Weight305.40 g/mol
Exact Mass305.16
IUPAC Name4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one
SMILESCCC1CC(=Cc2cccnc2)C(=O)C(=Cc2ccc[nH+]c2)C1
InChIInChI=1S/C20H20N2O/c1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17/h3-8,11-15H,2,9-10H2,1H3/p+1
InChIKeyMMBSCBVEHMETSA-UHFFFAOYSA-O
XLogP3.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate
CID 52882982
(3E,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
(2E,6E)-2,6-bis[(4-aminophenyl)methylidene]-4-ethylcyclohexan-1-one
CID 126500097
(3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one
CID 110540698
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 169098271
(2E,6E)-2,6-bis[(2,6-dimethoxyphenyl)methylidene]-4-ethylcyclohexan-1-one
CID 145116223
8-methyl-2,4-bis(pyridin-3-ylmethylidene)-8-azoniabicyclo[3.2.1]octan-3-one
CID 4232808
2-benzylidene-4-ethylcyclohexan-1-one
CID 68642982
(5E)-1-methyl-5-(pyridin-3-ylmethylidene)-3a,6,7,7a-tetrahydroindol-4-one
CID 11172510
4-[(E)-2-pyridin-3-ylethenyl]pyrrolidin-2-one
CID 131238216
4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 149162535
5-(pyridin-3-ylmethylidene)imidazolidine-2,4-dione
CID 4532937

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one?
The IUPAC name of 4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one (CID 4225602) is 4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for 4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for 4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one is CCC1CC(=Cc2cccnc2)C(=O)C(=Cc2ccc[nH+]c2)C1.
What is the InChIKey of 4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one?
The InChIKey is MMBSCBVEHMETSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N2O/c1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17/h3-8,11-15H,2,9-10H2,1H3/p+1.
What are the key properties of 4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one?
4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one has a molecular weight of 305.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(pyridin-1-ium-3-ylmethylidene)-6-(pyridin-3-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 4225602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).