3-[(6-ethyl-1,3-benzothiazol-2-yl)-[3-(phenylsulfonyl)propanoyl]amino]propyl-dimethyl-azanium

Systemtic Name: 3-[(6-ethyl-1,3-benzothiazol-2-yl)-[3-(phenylsulfonyl)propanoyl]amino]propyl-dimethyl-azanium Openeye Name: 3-[3-(benzenesulfonyl)propanoyl-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethyl-ammonium CAS Name: 3-[[3-(benzenesulfonyl)-1-oxopropyl]-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylammonium IUPAC Name: 3-[3-(benzenesulfonyl)propanoyl-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium Traditional Name: 3-[3-besylpropanoyl-(6-ethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethyl-ammonium Formula: C23H30N3O3S2+ MolecularWeight: 460.6326

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)N=C(S2)N(CCC[NH+](C)C)C(=O)CCS(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CCC1=CC2=C(C=C1)N=C(S2)N(CCC[NH+](C)C)C(=O)CCS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C23H29N3O3S2/c1-4-18-11-12-20-21(17-18)30-23(24-20)26(15-8-14-25(2)3)22(27)13-16-31(28,29)19-9-6-5-7-10-19/h5-7,9-12,17H,4,8,13-16H2,1-3H3/p+1