(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-2-methyl-propanenitrile

Systemtic Name: (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-2-methyl-propanenitrile Openeye Name: (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-2-methyl-propanenitrile CAS Name: (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-2-methylpropanenitrile IUPAC Name: (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-2-methylpropanenitrile Traditional Name: (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-2-methyl-propionitrile Formula: C16H20N3S+ MolecularWeight: 286.4151

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Descriptors Computed from Structure

Canonical SMILES:

CC(C[NH+]1CCCC(C1)C2=NC3=CC=CC=C3S2)C#N

Isomeric SMILES

C[C@H](C[NH+]1CCC[C@@H](C1)C2=NC3=CC=CC=C3S2)C#N

InChI

InChI=1S/C16H19N3S/c1-12(9-17)10-19-8-4-5-13(11-19)16-18-14-6-2-3-7-15(14)20-16/h2-3,6-7,12-13H,4-5,8,10-11H2,1H3/p+1/t12-,13-/m0/s1