2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methoxy-4-nitro-phenyl)ethanamide

Systemtic Name: 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methoxy-4-nitro-phenyl)ethanamide Openeye Name: 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methoxy-4-nitro-phenyl)acetamide CAS Name: 2-[4-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-N-(2-methoxy-4-nitrophenyl)acetamide IUPAC Name: 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide Traditional Name: 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methoxy-4-nitro-phenyl)acetamide Formula: C21H23N4O4S+ MolecularWeight: 427.49672

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)C[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)C[NH+]2CCC(CC2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H22N4O4S/c1-29-18-12-15(25(27)28)6-7-16(18)22-20(26)13-24-10-8-14(9-11-24)21-23-17-4-2-3-5-19(17)30-21/h2-7,12,14H,8-11,13H2,1H3,(H,22,26)/p+1