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36437-64-6 | (2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-benzothiazol-2-yl)penta-2,4-dienylidene]-6-methoxy-benzothiazole; 4-methylbenzenesulfonate
CAS No: 36437-64-6 Catalog No: AG0079SJ MDL No:
Product Description
Catalog Number:
AG0079SJ
Chemical Name:
(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-benzothiazol-2-yl)penta-2,4-dienylidene]-6-methoxy-benzothiazole; 4-methylbenzenesulfonate
CAS Number:
36437-64-6
Molecular Formula:
C32H36N2O5S3
Molecular Weight:
624.8336
IUPAC Name:
(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate
InChI:
InChI=1S/C25H27N2O2S2.C7H8O3S/c1-5-26-20-14-12-18(28-3)16-22(20)30-24(26)10-8-7-9-11-25-27(6-2)21-15-13-19(29-4)17-23(21)31-25;1-6-2-4-7(5-3-6)11(8,9)10/h7-17H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
CXFAVNYDTVGWAG-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.COc1ccc2c(c1)SC(N2CC)/C=C/C=C/C=c/1\sc2c(n1CC)ccc(c2)OC
Properties
Complexity:
821
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
622.163g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
622.813g/mol
Monoisotopic Mass:
622.163g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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