AG00311Z

3071-70-3 | Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2(3H)-benzothiazolylidene)-1,3,5-heptatrien-1-yl]-, iodide (1:1)

AG00311Z

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CAS Number	3071-70-3
Catalog Number	AG00311Z(AGN-PC-0R65X9)
Chemical Name	Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2(3H)-benzothiazolylidene)-1,3,5-heptatrien-1-yl]-, iodide (1:1)
EC Number	221-342-9
IUPAC Name	(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;iodide
InChI	InChI=1S/C25H25N2S2.HI/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
InChI Key	OYVFJKVYVDYPFV-UHFFFAOYSA-M
MDL Number	MFCD00041994
Molecular Formula	C25H25IN2S2
Molecular Weight	544.5139
SMILES	[I-].C(C)[N+]1=C(SC2=C1C=CC=C2)C=CC=CC=CC=C2SC1=C(N2CC)C=CC=C1
Synonyms	DTTC iodide, 3071-70-3, DTTCI, 3,3'-Diethylthiatricarbocyanine iodide, DiSC2(7), MFCD00041994, SCHEMBL7761433, AKOS027380187, 3,3'-Diethylthiatricarbocyanine iodide, 99%, C-47436, J-018080, 3,3 inverted exclamation marka-Diethylthiatricarbocyanine iodide, C25H25N2S2.I, EINECS 221-342-9, C25-H25-N2-S2.I, 3,3'-Diethylheptamethinethiacyanine iodide, CID9937256, 3,3'-Diethylthiatricarbocyanine iodide, 96% - 1G 1g, 3-Ethyl-2-(7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl)benzothiazolium iodide, 3-Ethyl-2-[7-(3-ethyl-2-benzothiazolinylidene)-1,3,5-heptatrienyl]benzothiazolium iodide, 3-ethyl-2-[7-(3-ethyl-3H-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]benzothiazolium iodide, Benzothiazolium, 3-ethyl-2-(7-(3-ethyl-2(3H)-benzothiazolylidene)-1,3,5-heptatrienyl)-, iodide, Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2(3H) -benzothiazolylidene)-1,3,5-heptatrienyl]-, iodide, Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2(3H)-benzothiazolylidene)-1,3,5-heptatrienyl]-, iodide,

Complexity	601
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Exact Mass	544.05g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	544.513g/mol
Monoisotopic Mass	544.05g/mol
Rotatable Bond Count	6
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	H302-H312-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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