200,000+ products from a single source!
sales@angenechem.com
7691-71-6 | 2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)-2-METHYLPROP-1-ENYL]-5,6-DIMETHYL-3-(3-SULFONATOPROPYL)BENZOTHIAZOLIUM
CAS No: 7691-71-6 Catalog No: AG0057QF MDL No:
Product Description
Catalog Number:
AG0057QF
Chemical Name:
2-[3-(3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)-2-METHYLPROP-1-ENYL]-5,6-DIMETHYL-3-(3-SULFONATOPROPYL)BENZOTHIAZOLIUM
CAS Number:
7691-71-6
Molecular Formula:
C25H28N2O3S3
Molecular Weight:
500.6964
IUPAC Name:
3-[2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C25H28N2O3S3/c1-5-26-20-9-6-7-10-22(20)31-24(26)13-17(2)14-25-27(11-8-12-33(28,29)30)21-15-18(3)19(4)16-23(21)32-25/h6-7,9-10,13-16H,5,8,11-12H2,1-4H3
InChI Key:
BCISOBKQMRFGRW-UHFFFAOYSA-N
SMILES:
CCn1c(=CC(=Cc2sc3c([n+]2CCCS(=O)(=O)[O-])cc(c(c3)C)C)C)sc2c1cccc2
EC Number:
231-702-7
Properties
Complexity:
840
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
500.126g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
500.69g/mol
Monoisotopic Mass:
500.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
6.5
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.