4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one

C19H22N3O2+ — CID 135625513

IUPAC4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one
SMILESCCN1/C(=C/c2cc[n+](C)c(=O)n2C)C=Cc2cc(OC)ccc21
InChIInChI=1S/C19H22N3O2/c1-5-22-16(13-15-10-11-20(2)19(23)21(15)3)7-6-14-12-17(24-4)8-9-18(14)22/h6-13H,5H2,1-4H3/q+1
InChIKeyNWMSAOVHWBNWOO-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.11
Rot. Bonds3

About 4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one

4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one (PubChem CID 135625513) has the molecular formula C19H22N3O2+ and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one.

Molecular Properties

Compound Name4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one
PubChem CID135625513
Molecular FormulaC19H22N3O2+
Molecular Weight324.40 g/mol
Exact Mass324.17
IUPAC Name4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one
SMILESCCN1/C(=C/c2cc[n+](C)c(=O)n2C)C=Cc2cc(OC)ccc21
InChIInChI=1S/C19H22N3O2/c1-5-22-16(13-15-10-11-20(2)19(23)21(15)3)7-6-14-12-17(24-4)8-9-18(14)22/h6-13H,5H2,1-4H3/q+1
InChIKeyNWMSAOVHWBNWOO-UHFFFAOYSA-N
XLogP2.11
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6-methoxy-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline
CID 75117229
2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
CID 74337192
2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide
CID 162257011
(5Z)-5-(1-ethyl-6-methoxyquinolin-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6013564
1-ethyl-7-methoxy-5-methyl-1,5-benzodiazepine-2,4-dione
CID 68674815
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 45488339
5-ethyl-7-methoxy-1,3,3-trimethyl-1,5-benzodiazepine-2,4-dione
CID 68674859
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 135511623
1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422444
(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
CID 2192568
6-methoxy-1-propyl-2H-quinoline;hydroiodide
CID 70449070
3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium
CID 146051138

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one?
The IUPAC name of 4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one (CID 135625513) is 4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one.
What is the SMILES notation for 4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one?
The canonical SMILES for 4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one is CCN1/C(=C/c2cc[n+](C)c(=O)n2C)C=Cc2cc(OC)ccc21.
What is the InChIKey of 4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one?
The InChIKey is NWMSAOVHWBNWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O2/c1-5-22-16(13-15-10-11-20(2)19(23)21(15)3)7-6-14-12-17(24-4)8-9-18(14)22/h6-13H,5H2,1-4H3/q+1.
What are the key properties of 4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one?
4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one has a molecular weight of 324.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1-ethyl-6-methoxyquinolin-2-ylidene)methyl]-1,3-dimethylpyrimidin-1-ium-2-one is sourced from PubChem (CID 135625513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).