200,000+ products from a single source!
sales@angenechem.com
15086-20-1 | Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-, 4-methylbenzenesulfonate (1:1)
CAS No: 15086-20-1 Catalog No: AG001MWJ MDL No:
Product Description
Catalog Number:
AG001MWJ
Chemical Name:
Benzothiazolium, 3-ethyl-2-[3-(3-ethyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-, 4-methylbenzenesulfonate (1:1)
CAS Number:
15086-20-1
Molecular Formula:
C29H30N2O3S3
Molecular Weight:
550.7551
IUPAC Name:
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
InChI:
InChI=1S/C22H23N2S2.C7H8O3S/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22;1-6-2-4-7(5-3-6)11(8,9)10/h6-15H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
PVRZIWDHDSZPFF-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1c(C=C(C=c2sc3c(n2CC)cccc3)C)sc2c1cccc2
EC Number:
239-136-2
Properties
Complexity:
704
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
550.142g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
550.75g/mol
Monoisotopic Mass:
550.142g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.