2-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxidanylidene-propyl]-1,2-oxaziridin-2-ium-3-one; 3-phenylpropanoic acid

Systemtic Name: 2-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxidanylidene-propyl]-1,2-oxaziridin-2-ium-3-one; 3-phenylpropanoic acid Openeye Name: 2-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxo-propyl]oxaziridin-2-ium-3-one; 3-phenylpropanoic acid CAS Name: 2-methyl-2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-3-oxaziridin-2-iumone; 3-phenylpropanoic acid IUPAC Name: 2-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]oxaziridin-2-ium-3-one; 3-phenylpropanoic acid Traditional Name: hydrocinnamic acid; 2-[3-keto-3-(4-methylpiperazino)propyl]-2-methyl-oxaziridin-2-ium-3-one Formula: C19H28N3O5+ MolecularWeight: 378.44272

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C(=O)CC[N+]2(C(=O)O2)C.C1=CC=C(C=C1)CCC(=O)O

Isomeric SMILES

CN1CCN(CC1)C(=O)CC[N+]2(C(=O)O2)C.C1=CC=C(C=C1)CCC(=O)O

InChI

InChI=1S/C10H18N3O3.C9H10O2/c1-11-4-6-12(7-5-11)9(14)3-8-13(2)10(15)16-13;10-9(11)7-6-8-4-2-1-3-5-8/h3-8H2,1-2H3;1-5H,6-7H2,(H,10,11)/q+1;