4-[(E)-2-(4-dimethylaminophenyl)ethenyl]-2,2-dimethyl-3H-1,5-benzothiazepin-5-ium-8-carboxylic acid bromide

Systemtic Name: 4-[(E)-2-(4-dimethylaminophenyl)ethenyl]-2,2-dimethyl-3H-1,5-benzothiazepin-5-ium-8-carboxylic acid bromide Openeye Name: 4-[(E)-2-(4-dimethylaminophenyl)vinyl]-2,2-dimethyl-3H-1,5-benzothiazepin-5-ium-8-carboxylic acid bromide CAS Name: 4-[(E)-2-(4-dimethylaminophenyl)ethenyl]-2,2-dimethyl-3H-1,5-benzothiazepin-5-ium-8-carboxylic acid bromide IUPAC Name: 4-[(E)-2-(4-dimethylaminophenyl)ethenyl]-2,2-dimethyl-3H-1,5-benzothiazepin-5-ium-8-carboxylic acid bromide Traditional Name: 4-[(E)-2-(4-dimethylaminophenyl)vinyl]-2,2-dimethyl-3H-1,5-benzothiazepin-5-ium-8-carboxylic acid bromide Formula: C22H25BrN2O2S MolecularWeight: 461.4151

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=[NH+]C2=C(S1)C=C(C=C2)C(=O)O)C=CC3=CC=C(C=C3)N(C)C)C.[Br-]

Isomeric SMILES

CC1(CC(=[NH+]C2=C(S1)C=C(C=C2)C(=O)O)/C=C/C3=CC=C(C=C3)N(C)C)C.[Br-]

InChI

InChI=1S/C22H24N2O2S.BrH/c1-22(2)14-17(9-5-15-6-10-18(11-7-15)24(3)4)23-19-12-8-16(21(25)26)13-20(19)27-22;/h5-13H,14H2,1-4H3,(H,25,26);1H/b9-5+;