200,000+ products from a single source!
sales@angenechem.com
70446-12-7 | Benzothiazolium,3-ethyl-2-[2-[3-[2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-2-(phenylthio)-1-cyclohexen-1-yl]ethenyl]-,iodide (1:1)
CAS No: 70446-12-7 Catalog No: AG005UN6 MDL No:
Product Description
Catalog Number:
AG005UN6
Chemical Name:
Benzothiazolium,3-ethyl-2-[2-[3-[2-(3-ethyl-2(3H)-benzothiazolylidene)ethylidene]-2-(phenylthio)-1-cyclohexen-1-yl]ethenyl]-,iodide (1:1)
CAS Number:
70446-12-7
Molecular Formula:
C34H33IN2S3
Molecular Weight:
692.7387
IUPAC Name:
3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C34H33N2S3.HI/c1-3-35-28-17-8-10-19-30(28)38-32(35)23-21-25-13-12-14-26(34(25)37-27-15-6-5-7-16-27)22-24-33-36(4-2)29-18-9-11-20-31(29)39-33;/h5-11,15-24H,3-4,12-14H2,1-2H3;1H/q+1;/p-1
InChI Key:
YBUPBKKGZOVCQS-UHFFFAOYSA-M
SMILES:
CC[n+]1c(/C=C/C2=C(Sc3ccccc3)C(=C/C=c\3/sc4c(n3CC)cccc4)CCC2)sc2c1cccc2.[I-]
Properties
Complexity:
899
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
692.085g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
692.736g/mol
Monoisotopic Mass:
692.085g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
86A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.