200,000+ products from a single source!
sales@angenechem.com
189298-36-0 | Benzothiazolium, 3-ethyl-2-[[3-[(3-ethyl-6-methyl-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-6-methyl-, 4-methylbenzenesulfonate (1:1)
CAS No: 189298-36-0 Catalog No: AG002I8M MDL No:
Product Description
Catalog Number:
AG002I8M
Chemical Name:
Benzothiazolium, 3-ethyl-2-[[3-[(3-ethyl-6-methyl-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-6-methyl-, 4-methylbenzenesulfonate (1:1)
CAS Number:
189298-36-0
Molecular Formula:
C37H42N2O3S3
Molecular Weight:
658.9360
IUPAC Name:
3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole;4-methylbenzenesulfonate
InChI:
InChI=1S/C30H35N2S2.C7H8O3S/c1-7-31-24-11-9-20(3)13-26(24)33-28(31)16-22-15-23(19-30(5,6)18-22)17-29-32(8-2)25-12-10-21(4)14-27(25)34-29;1-6-2-4-7(5-3-6)11(8,9)10/h9-17H,7-8,18-19H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
YEFJTUFOJRZSPE-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CCn1c(=CC2=CC(=Cc3sc4c([n+]3CC)ccc(c4)C)CC(C2)(C)C)sc2c1ccc(c2)C
Properties
Complexity:
972
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
658.236g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
658.934g/mol
Monoisotopic Mass:
658.236g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.