4-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]benzamide

Systemtic Name: 4-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]benzamide Openeye Name: 4-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]benzamide CAS Name: 4-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidin-1-iumyl]methyl]benzamide IUPAC Name: 4-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]benzamide Traditional Name: 4-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]benzamide Formula: C21H25N2O3+ MolecularWeight: 353.4348

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Descriptors Computed from Structure

Canonical SMILES:

C1CC([NH+](C1)CC2=CC=C(C=C2)C(=O)N)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

C1C[C@H]([NH+](C1)CC2=CC=C(C=C2)C(=O)N)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C21H24N2O3/c22-21(24)16-6-4-15(5-7-16)14-23-10-1-3-18(23)17-8-9-19-20(13-17)26-12-2-11-25-19/h4-9,13,18H,1-3,10-12,14H2,(H2,22,24)/p+1/t18-/m0/s1