(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperazin-4-ium-1-yl-propanenitrile

Systemtic Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperazin-4-ium-1-yl-propanenitrile Openeye Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperazin-4-ium-1-yl-propanenitrile CAS Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-piperazin-4-iumyl)propanenitrile IUPAC Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperazin-4-ium-1-ylpropanenitrile Traditional Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperazin-4-ium-1-yl-propionitrile Formula: C16H22N3O2+ MolecularWeight: 288.36478

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Descriptors Computed from Structure

Canonical SMILES:

CC(C#N)(C1=CC2=C(C=C1)OCCCO2)N3CC[NH2+]CC3

Isomeric SMILES

C[C@@](C#N)(C1=CC2=C(C=C1)OCCCO2)N3CC[NH2+]CC3

InChI

InChI=1S/C16H21N3O2/c1-16(12-17,19-7-5-18-6-8-19)13-3-4-14-15(11-13)21-10-2-9-20-14/h3-4,11,18H,2,5-10H2,1H3/p+1/t16-/m1/s1