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909-63-7 | 3-ETHYL-2-[2-[(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]BENZOTHIAZOLIUM IODIDE
CAS No: 909-63-7 Catalog No: AG006G9X MDL No:
Product Description
Catalog Number:
AG006G9X
Chemical Name:
3-ETHYL-2-[2-[(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]BENZOTHIAZOLIUM IODIDE
CAS Number:
909-63-7
Molecular Formula:
C23H25IN2S2
Molecular Weight:
520.4925
IUPAC Name:
(2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C23H25N2S2.HI/c1-4-17(15-22-24(5-2)18-11-7-9-13-20(18)26-22)16-23-25(6-3)19-12-8-10-14-21(19)27-23;/h7-16H,4-6H2,1-3H3;1H/q+1;/p-1
InChI Key:
WWXXZRSESCDLJO-UHFFFAOYSA-M
SMILES:
CCC(=Cc1sc2c([n+]1CC)cccc2)C=c1sc2c(n1CC)cccc2.[I-]
EC Number:
213-001-8
Properties
Complexity:
526
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
520.05g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
520.491g/mol
Monoisotopic Mass:
520.05g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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