3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium

C23H23N2O+ — CID 135848158

IUPAC3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium
SMILESCCN1/C(=C/c2occ(-c3ccccc3)[n+]2CC)C=Cc2ccccc21
InChIInChI=1S/C23H23N2O/c1-3-24-20(15-14-19-12-8-9-13-21(19)24)16-23-25(4-2)22(17-26-23)18-10-6-5-7-11-18/h5-17H,3-4H2,1-2H3/q+1
InChIKeyNRJRRJATZSFTJC-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.15
Rot. Bonds4

About 3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium

3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium (PubChem CID 135848158) has the molecular formula C23H23N2O+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium
PubChem CID135848158
Molecular FormulaC23H23N2O+
Molecular Weight343.45 g/mol
Exact Mass343.18
IUPAC Name3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium
SMILESCCN1/C(=C/c2occ(-c3ccccc3)[n+]2CC)C=Cc2ccccc21
InChIInChI=1S/C23H23N2O/c1-3-24-20(15-14-19-12-8-9-13-21(19)24)16-23-25(4-2)22(17-26-23)18-10-6-5-7-11-18/h5-17H,3-4H2,1-2H3/q+1
InChIKeyNRJRRJATZSFTJC-UHFFFAOYSA-N
XLogP5.15
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium
CID 4294456
1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422444
2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
CID 74337192
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 7514091
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 45488339
2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide
CID 162257011
3-ethyl-2-[(Z)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-4-(4-methylphenyl)-1,3-thiazol-3-ium
CID 146051138
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium
CID 135511623
2-[(E)-(1-ethyl-6-methylquinolin-2-ylidene)methyl]-3-methyl-4-phenyl-1,3-thiazol-3-ium iodide
CID 137152781
carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline
CID 162118638

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium?
The IUPAC name of 3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium (CID 135848158) is 3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium?
The canonical SMILES for 3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium is CCN1/C(=C/c2occ(-c3ccccc3)[n+]2CC)C=Cc2ccccc21.
What is the InChIKey of 3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium?
The InChIKey is NRJRRJATZSFTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O/c1-3-24-20(15-14-19-12-8-9-13-21(19)24)16-23-25(4-2)22(17-26-23)18-10-6-5-7-11-18/h5-17H,3-4H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium?
3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium has a molecular weight of 343.45 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium is sourced from PubChem (CID 135848158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).