4-[azanyl-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]amino]benzenesulfonic acid bromide

Systemtic Name: 4-[azanyl-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]amino]benzenesulfonic acid bromide Openeye Name: 4-[amino-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]amino]benzenesulfonic acid bromide CAS Name: 4-[amino-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]amino]benzenesulfonic acid bromide IUPAC Name: 4-[amino-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]amino]benzenesulfonic acid bromide Traditional Name: 4-[amino-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]amino]besylic acid bromide Formula: C17H20BrN3O3S2 MolecularWeight: 458.393

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=CC=CC=C2S1)CCCN(C3=CC=C(C=C3)S(=O)(=O)O)N.[Br-]

Isomeric SMILES

CC1=[N+](C2=CC=CC=C2S1)CCCN(C3=CC=C(C=C3)S(=O)(=O)O)N.[Br-]

InChI

InChI=1S/C17H19N3O3S2.BrH/c1-13-19(16-5-2-3-6-17(16)24-13)11-4-12-20(18)14-7-9-15(10-8-14)25(21,22)23;/h2-3,5-10H,4,11-12,18H2,1H3;1H