ethanedioic acid; 4-[[2-(imidazol-1-ylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methylsulfanyl]aniline

Systemtic Name: ethanedioic acid; 4-[[2-(imidazol-1-ylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methylsulfanyl]aniline Openeye Name: 4-[[2-(imidazol-1-ylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methylsulfanyl]aniline; oxalic acid CAS Name: 4-[[2-(1-imidazolylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methylthio]aniline; oxalic acid IUPAC Name: 4-[[2-(imidazol-1-ylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methylsulfanyl]aniline; oxalic acid Traditional Name: [4-[[2-(imidazol-1-ylmethyl)-2-phenethyl-1,3-dioxolan-4-yl]methylthio]phenyl]amine; oxalic acid Formula: C26H29N3O10S MolecularWeight: 575.58756

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Descriptors Computed from Structure

Canonical SMILES:

C1C(OC(O1)(CCC2=CC=CC=C2)CN3C=CN=C3)CSC4=CC=C(C=C4)N.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

Isomeric SMILES

C1C(OC(O1)(CCC2=CC=CC=C2)CN3C=CN=C3)CSC4=CC=C(C=C4)N.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O

InChI

InChI=1S/C22H25N3O2S.2C2H2O4/c23-19-6-8-21(9-7-19)28-15-20-14-26-22(27-20,16-25-13-12-24-17-25)11-10-18-4-2-1-3-5-18;2*3-1(4)2(5)6/h1-9,12-13,17,20H,10-11,14-16,23H2;2*(H,3,4)(H,5,6)