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158320-43-5 | Benzothiazolium, 3-ethyl-2-[[3-[(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-5-methoxy-, iodide (1:1)
CAS No: 158320-43-5 Catalog No: AG001Q40 MDL No:
Product Description
Catalog Number:
AG001Q40
Chemical Name:
Benzothiazolium, 3-ethyl-2-[[3-[(3-ethyl-5-methoxy-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-5-methoxy-, iodide (1:1)
CAS Number:
158320-43-5
Molecular Formula:
C30H35IN2O2S2
Molecular Weight:
646.6456
IUPAC Name:
3-ethyl-2-[[3-[(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-1,3-benzothiazole;iodide
InChI:
InChI=1S/C30H35N2O2S2.HI/c1-7-31-24-16-22(33-5)9-11-26(24)35-28(31)14-20-13-21(19-30(3,4)18-20)15-29-32(8-2)25-17-23(34-6)10-12-27(25)36-29;/h9-17H,7-8,18-19H2,1-6H3;1H/q+1;/p-1
InChI Key:
XLICQDUSYOJAKK-UHFFFAOYSA-M
SMILES:
COc1ccc2c(c1)[n+](CC)c(s2)C=C1C=C(C=c2sc3c(n2CC)cc(cc3)OC)CC(C1)(C)C.[I-]
Properties
Complexity:
818
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
646.118g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
646.646g/mol
Monoisotopic Mass:
646.118g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
79.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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