3-Ethyl-2-(3-(3-ethylbenzo[d]thiazol-2(3H)-ylidene)-2-methylprop-1-en-1-yl)benzo[d]thiazol-3-ium iodide

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Basic information

CAS: 3065-79-0
Standard SMILES: CCN1C(=CC(C)=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: SAEMBGFHGROQJZ-UHFFFAOYSA-M
Molecular formula: C22H23IN2S2
Average molar mass: 506.5 g/mol
Monoisotopic mass: 506.03474

Overview

See also: 3,3'-Diethyl-9-methylthiacarbocyanine iodide (preferred).

Names & identifiers

Preferred name: 3-Ethyl-2-(3-(3-ethylbenzo[d]thiazol-2(3H)-ylidene)-2-methylprop-1-en-1-yl)benzo[d]thiazol-3-ium iodide
IUPAC: 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole iodide

Names & synonyms

3-Ethyl-2-(3-(3-ethylbenzo[d]thiazol-2(3H)-ylidene)-2-methylprop-1-en-1-yl)benzo[d]thiazol-3-ium iodide3-ethyl-2-[(1E)-3-[(2E)-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-methylprop-1-en-1-yl]-1,3-benzothiazol-3-ium iodideSCHEMBL145357SCHEMBL4662883C22H23IN2S2SAEMBGFHGROQJZ-UHFFFAOYSA-MMFCD02178618AKOS030238818NS000463033,3'-DIETHYL-9-METHYLTHIACARBOCYANINEIODIDE3-Ethyl-2-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-2-methylprop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-1,3-benzothiazole;iodide

Database identifiers

CAS: 3065-79-0
PubChem CID: 18295
DTXSID: DTXSID20883731

Properties

Computed structural properties

Topological polar surface area: 60.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 27
Formal charge: 0
Complexity: 511

Related reactions

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Compound notes

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