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

Systemtic Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(4-methyl-3-nitro-phenyl)ethanamide Openeye Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(4-methyl-3-nitro-phenyl)acetamide CAS Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidin-1-iumyl]-N-(4-methyl-3-nitrophenyl)acetamide IUPAC Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide Traditional Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(4-methyl-3-nitro-phenyl)acetamide Formula: C22H26N3O5+ MolecularWeight: 412.45894

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)C[NH+]2CCCC2C3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)C[NH+]2CCC[C@H]2C3=CC4=C(C=C3)OCCCO4)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5/c1-15-5-7-17(13-19(15)25(27)28)23-22(26)14-24-9-2-4-18(24)16-6-8-20-21(12-16)30-11-3-10-29-20/h5-8,12-13,18H,2-4,9-11,14H2,1H3,(H,23,26)/p+1/t18-/m0/s1