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70677-52-0 | 3-ETHYL-2-[(3-([3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]METHYL)-2,5,5-TRIMETHYL-2-CYCLOHEXEN-1-YLIDENE)METHYL]-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS No: 70677-52-0 Catalog No: AG0065EH MDL No:
Product Description
Catalog Number:
AG0065EH
Chemical Name:
3-ETHYL-2-[(3-([3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]METHYL)-2,5,5-TRIMETHYL-2-CYCLOHEXEN-1-YLIDENE)METHYL]-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS Number:
70677-52-0
Molecular Formula:
C29H33IN2S2
Molecular Weight:
600.6202
IUPAC Name:
(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C29H33N2S2.HI/c1-6-30-23-12-8-10-14-25(23)32-27(30)16-21-18-29(4,5)19-22(20(21)3)17-28-31(7-2)24-13-9-11-15-26(24)33-28;/h8-17H,6-7,18-19H2,1-5H3;1H/q+1;/p-1
InChI Key:
WYEOWHRDKALYRZ-UHFFFAOYSA-M
SMILES:
CC[n+]1c(C=C2CC(C)(C)CC(=C2C)C=c2sc3c(n2CC)cccc3)sc2c1cccc2.[I-]
Properties
Complexity:
763
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
600.113g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
600.621g/mol
Monoisotopic Mass:
600.113g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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