4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl]-N-phenyl-piperazin-4-ium-1-carboxamide

Systemtic Name: 4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl]-N-phenyl-piperazin-4-ium-1-carboxamide Openeye Name: 4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl]-N-phenyl-piperazin-4-ium-1-carboxamide CAS Name: 4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-phenyl-1-piperazin-4-iumcarboxamide IUPAC Name: 4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-phenylpiperazin-4-ium-1-carboxamide Traditional Name: 4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl]-N-phenyl-piperazin-4-ium-1-carboxamide Formula: C22H27N4O4+ MolecularWeight: 411.47418

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)C[NH+]3CCN(CC3)C(=O)NC4=CC=CC=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)C[NH+]3CCN(CC3)C(=O)NC4=CC=CC=C4)OC1

InChI

InChI=1S/C22H26N4O4/c27-21(23-18-7-8-19-20(15-18)30-14-4-13-29-19)16-25-9-11-26(12-10-25)22(28)24-17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14,16H2,(H,23,27)(H,24,28)/p+1