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70446-38-7 | 3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-PHENYL-1-CYCLOHEXEN-1-YL)VINYL]-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS No: 70446-38-7 Catalog No: AG005IWH MDL No:
Product Description
Catalog Number:
AG005IWH
Chemical Name:
3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-PHENYL-1-CYCLOHEXEN-1-YL)VINYL]-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS Number:
70446-38-7
Molecular Formula:
C34H33IN2S2
Molecular Weight:
660.6737
IUPAC Name:
3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C34H33N2S2.HI/c1-3-35-28-17-8-10-19-30(28)37-32(35)23-21-26-15-12-16-27(34(26)25-13-6-5-7-14-25)22-24-33-36(4-2)29-18-9-11-20-31(29)38-33;/h5-11,13-14,17-24H,3-4,12,15-16H2,1-2H3;1H/q+1;/p-1
InChI Key:
XKIALOTZDXIEPK-UHFFFAOYSA-M
SMILES:
CC[n+]1c(/C=C/C2=C(C(=C/C=c\3/sc4c(n3CC)cccc4)CCC2)c2ccccc2)sc2c1cccc2.[I-]
Properties
Complexity:
880
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
660.113g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
660.676g/mol
Monoisotopic Mass:
660.113g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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