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104434-09-5 | 3-ETHYL-2-[(3-([3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]METHYL)-5,5-DIMETHYL-2-CYCLOHEXEN-1-YLIDENE)METHYL]-5-METHOXY-1,3-BENZOTHIAZOL-3-IUM 4-METHYLBENZENESULFONATE
CAS No: 104434-09-5 Catalog No: AG00860C MDL No:
Product Description
Catalog Number:
AG00860C
Chemical Name:
3-ETHYL-2-[(3-([3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]METHYL)-5,5-DIMETHYL-2-CYCLOHEXEN-1-YLIDENE)METHYL]-5-METHOXY-1,3-BENZOTHIAZOL-3-IUM 4-METHYLBENZENESULFONATE
CAS Number:
104434-09-5
Molecular Formula:
C36H40N2O4S3
Molecular Weight:
660.9088
IUPAC Name:
3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate
InChI:
InChI=1S/C29H33N2OS2.C7H8O3S/c1-6-30-23-10-8-9-11-25(23)33-27(30)15-20-14-21(19-29(3,4)18-20)16-28-31(7-2)24-17-22(32-5)12-13-26(24)34-28;1-6-2-4-7(5-3-6)11(8,9)10/h8-17H,6-7,18-19H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
FYEZFRZHCMEESR-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].COc1ccc2c(c1)[n+](CC)c(s2)C=C1C=C(C=c2sc3c(n2CC)cccc3)CC(C1)(C)C
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
660.215g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
660.906g/mol
Monoisotopic Mass:
660.215g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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