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68220-31-5 | Benzothiazolium, 3-ethyl-2-[[3-[3-[3-[(3-ethyl-5,6-dimethoxy-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-5,6-dimethoxy-, perchlorate
CAS No: 68220-31-5 Catalog No: AG00FJX4 MDL No:
Product Description
Catalog Number:
AG00FJX4
Chemical Name:
Benzothiazolium, 3-ethyl-2-[[3-[3-[3-[(3-ethyl-5,6-dimethoxy-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-5,6-dimethoxy-, perchlorate
CAS Number:
68220-31-5
IUPAC Name:
(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethoxy-1,3-benzothiazole;perchlorate
InChI:
InChI=1S/C43H53N2O4S2.ClHO4/c1-11-44-32-20-34(46-7)36(48-9)22-38(32)50-40(44)18-30-16-28(24-42(3,4)26-30)14-13-15-29-17-31(27-43(5,6)25-29)19-41-45(12-2)33-21-35(47-8)37(49-10)23-39(33)51-41;2-1(3,4)5/h13-23H,11-12,24-27H2,1-10H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
LJGUUQQEDUELFT-UHFFFAOYSA-M
EC Number:
269-322-9
Properties
Complexity:
1420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
4
Exact Mass:
824.293g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
825.473g/mol
Monoisotopic Mass:
824.293g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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