1-(azocan-1-yl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azocan-1-yl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone Openeye Name: 1-(azocan-1-yl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone CAS Name: 1-(1-azocanyl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]ethanone IUPAC Name: 1-(azocan-1-yl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone Traditional Name: 1-(azocan-1-yl)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]ethanone Formula: C21H30N3OS+ MolecularWeight: 372.5474

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CCC1)C(=O)C[NH+]2CCCC(C2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

C1CCCN(CCC1)C(=O)C[NH+]2CCC[C@@H](C2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H29N3OS/c25-20(24-13-6-2-1-3-7-14-24)16-23-12-8-9-17(15-23)21-22-18-10-4-5-11-19(18)26-21/h4-5,10-11,17H,1-3,6-9,12-16H2/p+1/t17-/m0/s1