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

Systemtic Name: methyl 4-[(E)-2-(4-dimethylaminophenyl)ethenyl]-2,2-dimethyl-3H-1,5-benzothiazepin-5-ium-8-carboxylate bromide Openeye Name: methyl 4-[(E)-2-(4-dimethylaminophenyl)vinyl]-2,2-dimethyl-3H-1,5-benzothiazepin-5-ium-8-carboxylate bromide CAS Name: 4-[(E)-2-(4-dimethylaminophenyl)ethenyl]-2,2-dimethyl-3H-1,5-benzothiazepin-5-ium-8-carboxylic acid methyl ester bromide IUPAC Name: methyl 4-[(E)-2-(4-dimethylaminophenyl)ethenyl]-2,2-dimethyl-3H-1,5-benzothiazepin-5-ium-8-carboxylate bromide Traditional Name: 4-[(E)-2-(4-dimethylaminophenyl)vinyl]-2,2-dimethyl-3H-1,5-benzothiazepin-5-ium-8-carboxylic acid methyl ester bromide Formula: C23H27BrN2O2S MolecularWeight: 475.44168

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C23H26N2O2S.BrH/c1-23(2)15-18(10-6-16-7-11-19(12-8-16)25(3)4)24-20-13-9-17(22(26)27-5)14-21(20)28-23;/h6-14H,15H2,1-5H3;1H/b10-6+;