3,3'-Diethylthiacarbocyanine

HCID 13487

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 18403-49-1
Standard SMILES: CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
InChIKey: JGLWGLKNDHZFAP-UHFFFAOYSA-N
Molecular formula: C21H21N2S2+
Average molar mass: 365.5 g/mol
Monoisotopic mass: 365.11461603

Names & identifiers

Preferred name: 3,3'-Diethylthiacarbocyanine
IUPAC: 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole

Names & synonyms

3,3'-diethylthiacarbocyanineYBM8W799THCrysta-lyn 551024 cation18403-49-1Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-2-benzothiazolinylidene)propenyl)-Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-2(3H)-benzothiazolylidene)-1-propen-1-yl)-Benzothiazolium, 3-ethyl-2-(3-(3-ethyl-2(3H)-benzothiazolylidene)-1-propenyl)-UNII-YBM8W799THSCHEMBL1506901DTXSID9048352GNF-PF-3148

Database identifiers

CAS: 18403-49-1
PubChem CID: 13487
DTXSID: DTXSID9048352
UNII: YBM8W799TH

Properties

Computed structural properties

XLogP: 6.3
Topological polar surface area: 60.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 25
Formal charge: 1
Complexity: 474

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…