ethanedioic acid; N-(1-methylsulfanyl-2-nitro-ethyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine

Systemtic Name: ethanedioic acid; N-(1-methylsulfanyl-2-nitro-ethyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine Openeye Name: N-(1-methylsulfanyl-2-nitro-ethyl)-3-[3-(1-piperidylmethyl)phenoxy]propan-1-amine; oxalic acid CAS Name: N-[1-(methylthio)-2-nitroethyl]-3-[3-(1-piperidinylmethyl)phenoxy]-1-propanamine; oxalic acid IUPAC Name: N-(1-methylsulfanyl-2-nitroethyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine; oxalic acid Traditional Name: [1-(methylthio)-2-nitro-ethyl]-[3-[3-(piperidinomethyl)phenoxy]propyl]amine; oxalic acid Formula: C20H31N3O7S MolecularWeight: 457.54104

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC(C[N+](=O)[O-])NCCCOC1=CC=CC(=C1)CN2CCCCC2.C(=O)(C(=O)O)O

Isomeric SMILES

CSC(C[N+](=O)[O-])NCCCOC1=CC=CC(=C1)CN2CCCCC2.C(=O)(C(=O)O)O

InChI

InChI=1S/C18H29N3O3S.C2H2O4/c1-25-18(15-21(22)23)19-9-6-12-24-17-8-5-7-16(13-17)14-20-10-3-2-4-11-20;3-1(4)2(5)6/h5,7-8,13,18-19H,2-4,6,9-12,14-15H2,1H3;(H,3,4)(H,5,6)