3-acetyloxy-4-[dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxidanylidene-propyl]carbamoyl]azaniumyl]butanoate

Systemtic Name: 3-acetyloxy-4-[dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxidanylidene-propyl]carbamoyl]azaniumyl]butanoate Openeye Name: 3-acetoxy-4-[dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxo-propyl]carbamoyl]ammonio]butanoate CAS Name: 3-acetyloxy-4-[dimethyl-[[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]amino]-oxomethyl]ammonio]butanoate IUPAC Name: 3-acetyloxy-4-[dimethyl-[[3-[2-(4-nitrophenyl)ethoxy]-3-oxopropyl]carbamoyl]azaniumyl]butanoate Traditional Name: 3-acetoxy-4-[[3-keto-3-[2-(4-nitrophenyl)ethoxy]propyl]carbamoyl-dimethyl-ammonio]butyrate Formula: C20H27N3O9 MolecularWeight: 453.44308

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C(=O)NCCC(=O)OCCC1=CC=C(C=C1)[N+](=O)[O-]

Isomeric SMILES

CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C(=O)NCCC(=O)OCCC1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C20H27N3O9/c1-14(24)32-17(12-18(25)26)13-23(2,3)20(28)21-10-8-19(27)31-11-9-15-4-6-16(7-5-15)22(29)30/h4-7,17H,8-13H2,1-3H3,(H-,21,25,26,28)