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

Systemtic Name: [(3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-3-yl]-(3,4-dimethoxyphenyl)methanone Openeye Name: [(3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-3-yl]-(3,4-dimethoxyphenyl)methanone CAS Name: [(3S)-1-(1,3-benzothiazol-2-ylmethyl)-3-piperidin-1-iumyl]-(3,4-dimethoxyphenyl)methanone IUPAC Name: [(3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-3-yl]-(3,4-dimethoxyphenyl)methanone Traditional Name: [(3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-1-ium-3-yl]-(3,4-dimethoxyphenyl)methanone Formula: C22H25N2O3S+ MolecularWeight: 397.5105

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)C2CCC[NH+](C2)CC3=NC4=CC=CC=C4S3)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)[C@H]2CCC[NH+](C2)CC3=NC4=CC=CC=C4S3)OC

InChI

InChI=1S/C22H24N2O3S/c1-26-18-10-9-15(12-19(18)27-2)22(25)16-6-5-11-24(13-16)14-21-23-17-7-3-4-8-20(17)28-21/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3/p+1/t16-/m0/s1