1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-ium-1-yl)ethanone

Systemtic Name: 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-ium-1-yl)ethanone Openeye Name: 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-ium-1-yl)ethanone CAS Name: 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidinyl]-2-(4-phenyl-1-piperazin-1-iumyl)ethanone IUPAC Name: 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-ium-1-yl)ethanone Traditional Name: 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidino]-2-(4-phenylpiperazin-1-ium-1-yl)ethanone Formula: C25H32N3O3+ MolecularWeight: 422.53988

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3)C4=CC5=C(C=C4)OCCCO5

Isomeric SMILES

C1C[C@@H](N(C1)C(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3)C4=CC5=C(C=C4)OCCCO5

InChI

InChI=1S/C25H31N3O3/c29-25(19-26-12-14-27(15-13-26)21-6-2-1-3-7-21)28-11-4-8-22(28)20-9-10-23-24(18-20)31-17-5-16-30-23/h1-3,6-7,9-10,18,22H,4-5,8,11-17,19H2/p+1/t22-/m1/s1