[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3,5-dimethoxyphenyl)methanone

Systemtic Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3,5-dimethoxyphenyl)methanone Openeye Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3,5-dimethoxyphenyl)methanone CAS Name: [4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-(3,5-dimethoxyphenyl)methanone IUPAC Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3,5-dimethoxyphenyl)methanone Traditional Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3,5-dimethoxyphenyl)methanone Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1)C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3)OC

Isomeric SMILES

COC1=CC(=CC(=C1)C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3)OC

InChI

InChI=1S/C21H23N3O3S/c1-26-16-11-15(12-17(13-16)27-2)21(25)24-9-7-23(8-10-24)14-20-22-18-5-3-4-6-19(18)28-20/h3-6,11-13H,7-10,14H2,1-2H3/p+1