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70446-11-6 | 2-[(E)-2-(2-(DIMETHYLAMINO)-3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-1-CYCLOHEXEN-1-YL)VINYL]-3-ETHYL-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS No: 70446-11-6 Catalog No: AG005IWJ MDL No:
Product Description
Catalog Number:
AG005IWJ
Chemical Name:
2-[(E)-2-(2-(DIMETHYLAMINO)-3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-1-CYCLOHEXEN-1-YL)VINYL]-3-ETHYL-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS Number:
70446-11-6
Molecular Formula:
C30H34IN3S2
Molecular Weight:
627.6455
IUPAC Name:
2-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-6-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-N,N-dimethylcyclohexen-1-amine;iodide
InChI:
InChI=1S/C30H34N3S2.HI/c1-5-32-24-14-7-9-16-26(24)34-28(32)20-18-22-12-11-13-23(30(22)31(3)4)19-21-29-33(6-2)25-15-8-10-17-27(25)35-29;/h7-10,14-21H,5-6,11-13H2,1-4H3;1H/q+1;/p-1
InChI Key:
YNTQDNMFDYPKBR-UHFFFAOYSA-M
SMILES:
CC[n+]1c(/C=C/C2=C(N(C)C)C(=C/C=c\3/sc4c(n3CC)cccc4)CCC2)sc2c1cccc2.[I-]
Properties
Complexity:
810
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
627.124g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
627.647g/mol
Monoisotopic Mass:
627.124g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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