Benzothiazolium, 2-[3-(3-ethyl-5-methoxy-2(3H)-benzoselenazolylidene)-2-(2-thienyl)-1-propen-1-yl]-3-(2-hydroxyethyl)-6-methoxy-5-methyl-, bromide (1:1)

HCID 110296

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Basic information

CAS: 68443-89-0
Standard SMILES: CC[n+]1c(C=C(C=C2Sc3cc(OC)c(C)cc3N2CCO)c2cccs2)[se]c2ccc(OC)cc21.[Br-]
InChIKey: INTMUIZLORSUOC-UHFFFAOYSA-M
Molecular formula: C28H29BrN2O3S2Se
Average molar mass: 664.5 g/mol
Monoisotopic mass: 663.99682

Names & identifiers

Preferred name: Benzothiazolium, 2-[3-(3-ethyl-5-methoxy-2(3H)-benzoselenazolylidene)-2-(2-thienyl)-1-propen-1-yl]-3-(2-hydroxyethyl)-6-methoxy-5-methyl-, bromide (1:1)
IUPAC: 2-[2-[3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol bromide

Names & synonyms

Benzothiazolium, 2-[3-(3-ethyl-5-methoxy-2(3H)-benzoselenazolylidene)-2-(2-thienyl)-1-propenyl]-3-(2-hydroxyethyl)-6-methoxy-5-methyl-, bromideEINECS 270-563-768443-89-0Benzothiazolium, 2-(3-(3-ethyl-5-methoxy-2(3H)-benzoselenazolylidene)-2-(2-thienyl)-1-propenyl)-3-(2-hydroxyethyl)-6-methoxy-5-methyl-, bromideDTXSID608873995',6-Dimethoxy-3'-ethyl-3-(2-hydroxyethyl)-5-methyl-9-(2-thienyl)thiaselenacarbocyanine bromideBenzothiazolium, 2-(3-(3-ethyl-5-methoxy-2(3H)-benzoselenazolylidene)-2-(2-thienyl)-1-propen-1-yl)-3-(2-hydroxyethyl)-6-methoxy-5-methyl-, bromide (1:1)RefChem:118605DTXCID301026694Benzothiazolium, 2-[3-(3-ethyl-5-methoxy-2(3H)-benzoselenazolylidene)-2-(2-thienyl)-1-propen-1-yl]-3-(2-hydroxyethyl)-6-methoxy-5-methyl-, bromide (1:1)INTMUIZLORSUOC-UHFFFAOYSA-M

Database identifiers

CAS: 68443-89-0
PubChem CID: 110296
EC Number: 270-563-7

Properties

Computed structural properties

Topological polar surface area: 99.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 37
Formal charge: 0
Complexity: 814

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzothiazolium, 2-[3-(3-ethyl-5-methoxy-2(3H)-benzoselenazolylidene)-2-(2-thienyl)-1-propen-1-yl]-3-(2-hydroxyethyl)-6-methoxy-5-methyl-, bromide (1:1): INACTIVE

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