4-(1,3-benzothiazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carboxamide

Systemtic Name: 4-(1,3-benzothiazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carboxamide Openeye Name: 4-(1,3-benzothiazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carboxamide CAS Name: 4-(1,3-benzothiazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-piperazin-4-iumcarboxamide IUPAC Name: 4-(1,3-benzothiazol-2-ylmethyl)-N-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-carboxamide Traditional Name: 4-(1,3-benzothiazol-2-ylmethyl)-N-veratryl-piperazin-4-ium-1-carboxamide Formula: C22H27N4O3S+ MolecularWeight: 427.53978

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O3S/c1-28-18-8-7-16(13-19(18)29-2)14-23-22(27)26-11-9-25(10-12-26)15-21-24-17-5-3-4-6-20(17)30-21/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,27)/p+1