2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one

C19H28NO+ — CID 123640051

IUPAC2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one
SMILESCCC1=CCC(C(C)C(=O)[N+]2(C)C=CC(CC)C=C2)C=C1
InChIInChI=1S/C19H28NO/c1-5-16-7-9-18(10-8-16)15(3)19(21)20(4)13-11-17(6-2)12-14-20/h7-9,11-15,17-18H,5-6,10H2,1-4H3/q+1
InChIKeyIZFKOZKFWKRBEH-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.58
Rot. Bonds4

About 2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one

2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one (PubChem CID 123640051) has the molecular formula C19H28NO+ and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one
PubChem CID123640051
Molecular FormulaC19H28NO+
Molecular Weight286.44 g/mol
Exact Mass286.22
IUPAC Name2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one
SMILESCCC1=CCC(C(C)C(=O)[N+]2(C)C=CC(CC)C=C2)C=C1
InChIInChI=1S/C19H28NO/c1-5-16-7-9-18(10-8-16)15(3)19(21)20(4)13-11-17(6-2)12-14-20/h7-9,11-15,17-18H,5-6,10H2,1-4H3/q+1
InChIKeyIZFKOZKFWKRBEH-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one?
The IUPAC name of 2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one (CID 123640051) is 2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one?
The canonical SMILES for 2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one is CCC1=CCC(C(C)C(=O)[N+]2(C)C=CC(CC)C=C2)C=C1.
What is the InChIKey of 2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one?
The InChIKey is IZFKOZKFWKRBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO/c1-5-16-7-9-18(10-8-16)15(3)19(21)20(4)13-11-17(6-2)12-14-20/h7-9,11-15,17-18H,5-6,10H2,1-4H3/q+1.
What are the key properties of 2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one?
2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one has a molecular weight of 286.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexa-2,4-dien-1-yl)-1-(4-ethyl-1-methyl-4H-pyridin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 123640051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).