3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide

C37H44IN4O3S+ — CID 157096199

IUPAC3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide
SMILESC.CCN1C(=CC=Cc2cccc[n+]2OC)Sc2ccccc21.CCN1c2ccccc2OC1CC=Cc1cccc[n+]1OC.[I-]
InChIInChI=1S/C18H21N2O2.C18H19N2OS.CH4.HI/c2*1-3-19-16-11-4-5-12-17(16)22-18(19)13-8-10-15-9-6-7-14-20(15)21-2;;/h4-12,14,18H,3,13H2,1-2H3;4-14H,3H2,1-2H3;1H4;1H/q2*+1;;/p-1
InChIKeyMEXRHSQGALSZCZ-UHFFFAOYSA-M
MW751.76 g/mol
LogP3.84
Rot. Bonds9

About 3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide

3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide (PubChem CID 157096199) has the molecular formula C37H44IN4O3S+ and a molecular weight of 751.76 g/mol. Its IUPAC name is 3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide.

Molecular Properties

Compound Name3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide
PubChem CID157096199
Molecular FormulaC37H44IN4O3S+
Molecular Weight751.76 g/mol
Exact Mass751.22
IUPAC Name3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide
SMILESC.CCN1C(=CC=Cc2cccc[n+]2OC)Sc2ccccc21.CCN1c2ccccc2OC1CC=Cc1cccc[n+]1OC.[I-]
InChIInChI=1S/C18H21N2O2.C18H19N2OS.CH4.HI/c2*1-3-19-16-11-4-5-12-17(16)22-18(19)13-8-10-15-9-6-7-14-20(15)21-2;;/h4-12,14,18H,3,13H2,1-2H3;4-14H,3H2,1-2H3;1H4;1H/q2*+1;;/p-1
InChIKeyMEXRHSQGALSZCZ-UHFFFAOYSA-M
XLogP3.84
TPSA41.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.76
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5,6-dimethyl-2-[3-(1-methylpyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole
CID 3995731
3-ethyl-2-[(1E,3E)-5-(3-ethyl-2H-1,3-benzoxazol-2-yl)penta-1,3-dienyl]-2H-1,3-benzoxazole
CID 58389374
3-ethyl-2-[7-(3-ethyl-2H-1,3-benzothiazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole
CID 57355481
2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-5H-telluropyrano[2,3-d][1,3]thiazol-3-ium iodide
CID 88602637
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
(2Z)-3-ethyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 45489353
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole chloride
CID 13435579
3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
CID 159299617
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 6433197
3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole iodide
CID 10578
1,3-diethyl-5-[4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enylidene]-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one
CID 76688211

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide?
The IUPAC name of 3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide (CID 157096199) is 3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide.
What is the SMILES notation for 3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide?
The canonical SMILES for 3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide is C.CCN1C(=CC=Cc2cccc[n+]2OC)Sc2ccccc21.CCN1c2ccccc2OC1CC=Cc1cccc[n+]1OC.[I-].
What is the InChIKey of 3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide?
The InChIKey is MEXRHSQGALSZCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2O2.C18H19N2OS.CH4.HI/c2*1-3-19-16-11-4-5-12-17(16)22-18(19)13-8-10-15-9-6-7-14-20(15)21-2;;/h4-12,14,18H,3,13H2,1-2H3;4-14H,3H2,1-2H3;1H4;1H/q2*+1;;/p-1.
What are the key properties of 3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide?
3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide has a molecular weight of 751.76 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enyl]-2H-1,3-benzoxazole;3-ethyl-2-[3-(1-methoxypyridin-1-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;methane;iodide is sourced from PubChem (CID 157096199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).