AG003ICB

905-97-5 | 3,3-Diethylthiacarbocyanine iodide

AG003ICB

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CAS Number	905-97-5
Catalog Number	AG003ICB(AGN-PC-0VQUEZ)
Chemical Name	3,3-Diethylthiacarbocyanine iodide
IUPAC Name	(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;iodide
InChI	InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
InChI Key	VZBILKJHDPEENF-UHFFFAOYSA-M
MDL Number	MFCD00011956
Molecular Formula	C21H21IN2S2
Molecular Weight	492.4393
SMILES	[I-].C(C)[N+]1=C(SC2=C1C=CC=C2)C=CC=C2SC1=C(N2CC)C=CC=C1
Synonyms	3,3'-diethylthiacarbocyanine iodide, 3,3'-Diethylthiacarbocyanine iodide, 3,3'-Diethyltrimethinethiacyanine iodide, 905-97-5, NSC 93472, 3-Ethyl-2-(3-(3-ethyl-2-benzothiazolinylidene)-1-propenyl)benzothiazolium iodide, 3-ethyl-2-((1E,3Z)-3-(3-ethylbenzo[d]thiazol-2(3H)-ylidene)prop-1-en-1-yl)benzo[d]thiazol-3-ium iodide, Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-2-benzothiazolinylidene)-1-propenyl)-, iodide, 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide, MFCD00011956, 3,3'-Diethyl-2,2'-thiacarbocyanine iodide, MLS001032120, 2-[(1E)-3-(3-ethyl(3-hydrobenzothiazol-2-ylidene))prop-1-enyl]-3-ethylbenzothi azole, iodide, AC1NWPGB, SMR000718614, AC1L21TR, SCHEMBL15879905, HMS2233K18, F9995-0523, SBB059090, AKOS000813938, Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-2(3H)-benzothiazolylidene)-1-propenyl)-, iodide, AN-47940, LS-40895, ST51044232, VU0549388-1, (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide, Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-2(3H)-benzothiazolylidene)-1-propenyl)-, iodide (9CI), C21H21N2S2.I, C21-H21-N2-S2.I, CID5709759, 3,3'-DIETHYLTHIACARBOCYANINEIODIDE, C072030, Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-2(3H)-benzothiazolylidene)-1-propenyl]-, iodide,

Complexity	474
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Exact Mass	492.019g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	492.437g/mol
Monoisotopic Mass	492.019g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	60.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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