(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine

C22H27N2O+ — CID 59953995

IUPAC(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine
SMILESCCN1CCO/C1=C\C=C(C)\C=C\c1cc[n+](CC)c2ccccc12
InChIInChI=1S/C22H27N2O/c1-4-23-15-14-19(20-8-6-7-9-21(20)23)12-10-18(3)11-13-22-24(5-2)16-17-25-22/h6-15H,4-5,16-17H2,1-3H3/q+1
InChIKeyARJJIZCGHCWOKN-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.30
Rot. Bonds5

About (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine

(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine (PubChem CID 59953995) has the molecular formula C22H27N2O+ and a molecular weight of 335.47 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine
PubChem CID59953995
Molecular FormulaC22H27N2O+
Molecular Weight335.47 g/mol
Exact Mass335.21
IUPAC Name(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine
SMILESCCN1CCO/C1=C\C=C(C)\C=C\c1cc[n+](CC)c2ccccc12
InChIInChI=1S/C22H27N2O/c1-4-23-15-14-19(20-8-6-7-9-21(20)23)12-10-18(3)11-13-22-24(5-2)16-17-25-22/h6-15H,4-5,16-17H2,1-3H3/q+1
InChIKeyARJJIZCGHCWOKN-UHFFFAOYSA-N
XLogP4.30
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole
CID 59929357
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole iodide
CID 14618190
3-[(2Z)-2-[(2Z,4Z)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]benzo[e][1,3]benzoselenazol-1-yl]propane-1-sulfonate
CID 59931791
N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide
CID 6453313
(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-(furan-2-yl)penta-2,4-dienylidene]-5-ethylsulfinyl-1,3-benzoxazole
CID 59962962
benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate
CID 139093941
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
CID 58276102
(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
CID 6618664
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
3-ethyl-2-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-methyl-3a,7a-dihydro-1,3-benzothiazole
CID 143723719
2-[(2Z)-2-[(2Z,4E)-3-ethyl-5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]acetate
CID 59931783

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine?
The IUPAC name of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine (CID 59953995) is (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine.
What is the SMILES notation for (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine?
The canonical SMILES for (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine is CCN1CCO/C1=C\C=C(C)\C=C\c1cc[n+](CC)c2ccccc12.
What is the InChIKey of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine?
The InChIKey is ARJJIZCGHCWOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O/c1-4-23-15-14-19(20-8-6-7-9-21(20)23)12-10-18(3)11-13-22-24(5-2)16-17-25-22/h6-15H,4-5,16-17H2,1-3H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine?
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine has a molecular weight of 335.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine is sourced from PubChem (CID 59953995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).