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328063-95-2 | 3-ETHYL-2-((E)-2-[5-((Z)-2-[3-ETHYL-5-METHOXY-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2H-PYRAN-3(6H)-YL]ETHENYL)-5-METHOXY-1,3-BENZOTHIAZOL-3-IUM 4-METHYLBENZENESULFONATE
CAS No: 328063-95-2 Catalog No: AG00CTYZ MDL No:
Product Description
Catalog Number:
AG00CTYZ
Chemical Name:
3-ETHYL-2-((E)-2-[5-((Z)-2-[3-ETHYL-5-METHOXY-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2H-PYRAN-3(6H)-YL]ETHENYL)-5-METHOXY-1,3-BENZOTHIAZOL-3-IUM 4-METHYLBENZENESULFONATE
CAS Number:
328063-95-2
IUPAC Name:
3-ethyl-2-[2-[3-[2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate
InChI:
InChI=1S/C29H31N2O3S2.C7H8O3S/c1-5-30-24-16-22(32-3)9-11-26(24)35-28(30)13-7-20-15-21(19-34-18-20)8-14-29-31(6-2)25-17-23(33-4)10-12-27(25)36-29;1-6-2-4-7(5-3-6)11(8,9)10/h7-17H,5-6,18-19H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
GPRLXCHFEGZIAE-UHFFFAOYSA-M
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
690.189g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
690.888g/mol
Monoisotopic Mass:
690.189g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
154A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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