[(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-[(1S)-1-phenylethyl]azanium

Systemtic Name: [(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-[(1S)-1-phenylethyl]azanium Openeye Name: [(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-[(1S)-1-phenylethyl]ammonium CAS Name: [(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-[(1S)-1-phenylethyl]ammonium IUPAC Name: [(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-[(1S)-1-phenylethyl]azanium Traditional Name: [(3S)-7-nitro-1,5-dihydro-2,4-benzodioxepin-3-yl]methyl-[(1S)-1-phenylethyl]ammonium Formula: C18H21N2O4+ MolecularWeight: 329.37034

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)[NH2+]CC2OCC3=C(CO2)C=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C1=CC=CC=C1)[NH2+]C[C@H]2OCC3=C(CO2)C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H20N2O4/c1-13(14-5-3-2-4-6-14)19-10-18-23-11-15-7-8-17(20(21)22)9-16(15)12-24-18/h2-9,13,18-19H,10-12H2,1H3/p+1/t13-,18-/m0/s1