200,000+ products from a single source!
sales@angenechem.com
Home > Indoles and Oxindole > 186204-37-5
186204-37-5 | (3aR,7aR)-4'-(1,2-Benzisothiazol-3-yl)octahydrospiro[2H-isoindole-2,1'-piperazinium] methanesulfonate
CAS No: 186204-37-5 Catalog No: AG00JSC0 MDL No:
Product Description
Catalog Number:
AG00JSC0
Chemical Name:
(3aR,7aR)-4'-(1,2-Benzisothiazol-3-yl)octahydrospiro[2H-isoindole-2,1'-piperazinium] methanesulfonate
CAS Number:
186204-37-5
Molecular Formula:
C20H29N3O3S2
Molecular Weight:
423.5926
IUPAC Name:
1-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-sulfonate
InChI:
InChI=1S/C19H26N4O3S2/c24-28(25,26)23(22-13-15-5-1-2-6-16(15)14-22)11-9-21(10-12-23)19-17-7-3-4-8-18(17)27-20-19/h3-4,7-8,15-16H,1-2,5-6,9-14H2/t15-,16-/m0/s1
InChI Key:
FKKBEEHBJWWXMP-HOTGVXAUSA-N
SMILES:
C1CC[C@@H]2[C@@H](C1)C[N+]1(C2)CCN(CC1)c1nsc2c1cccc2.[O-]S(=O)(=O)C
EC Number:
695-841-9
Properties
Complexity:
650
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
422.145g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
422.562g/mol
Monoisotopic Mass:
422.145g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.