1,3-benzodioxol-5-ylmethyl-[(1S)-2-[(4-methyl-2-nitro-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]azanium

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-[(1S)-2-[(4-methyl-2-nitro-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]azanium Openeye Name: 1,3-benzodioxol-5-ylmethyl-[(1S)-2-(4-methyl-2-nitro-anilino)-2-oxo-1-phenyl-ethyl]ammonium CAS Name: 1,3-benzodioxol-5-ylmethyl-[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]ammonium IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl]azanium Traditional Name: [(1S)-2-keto-2-(4-methyl-2-nitro-anilino)-1-phenyl-ethyl]-piperonyl-ammonium Formula: C23H22N3O5+ MolecularWeight: 420.43788

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)C(C2=CC=CC=C2)[NH2+]CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)[C@H](C2=CC=CC=C2)[NH2+]CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C23H21N3O5/c1-15-7-9-18(19(11-15)26(28)29)25-23(27)22(17-5-3-2-4-6-17)24-13-16-8-10-20-21(12-16)31-14-30-20/h2-12,22,24H,13-14H2,1H3,(H,25,27)/p+1/t22-/m0/s1