3-[6-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-ium-1-yl)-3-ethyl-hex-4-yn-3-yl]oxypropanenitrile

Systemtic Name: 3-[6-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-ium-1-yl)-3-ethyl-hex-4-yn-3-yl]oxypropanenitrile Openeye Name: 3-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-ium-1-yl)-1,1-diethyl-but-2-ynoxy]propanenitrile CAS Name: 3-[6-[4-(6-benzo[b][1,4]benzoxazepinyl)-1-piperazin-1-iumyl]-3-ethylhex-4-yn-3-yl]oxypropanenitrile IUPAC Name: 3-[6-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-ium-1-yl)-3-ethylhex-4-yn-3-yl]oxypropanenitrile Traditional Name: 3-[4-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-ium-1-yl)-1,1-diethyl-but-2-ynoxy]propionitrile Formula: C28H33N4O2+ MolecularWeight: 457.58722

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C#CC[NH+]1CCN(CC1)C2=NC3=CC=CC=C3OC4=CC=CC=C42)OCCC#N

Isomeric SMILES

CCC(CC)(C#CC[NH+]1CCN(CC1)C2=NC3=CC=CC=C3OC4=CC=CC=C42)OCCC#N

InChI

InChI=1S/C28H32N4O2/c1-3-28(4-2,33-22-10-16-29)15-9-17-31-18-20-32(21-19-31)27-23-11-5-7-13-25(23)34-26-14-8-6-12-24(26)30-27/h5-8,11-14H,3-4,10,17-22H2,1-2H3/p+1