1-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(diphenylmethyl)oxy-piperidin-1-ium; (E)-but-2-enedioate

Systemtic Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(diphenylmethyl)oxy-piperidin-1-ium; (E)-but-2-enedioate Openeye Name: 1-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-ium; (E)-but-2-enedioate CAS Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(diphenylmethyl)oxypiperidin-1-ium; (E)-2-butenedioate IUPAC Name: 1-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-ium; (E)-but-2-enedioate Traditional Name: 1-benzhydryloxy-1-homopiperonyl-piperidin-1-ium fumarate Formula: C58H62N2O10 MolecularWeight: 947.12028

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[N+](CC1)(CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5.C1CC[N+](CC1)(CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1CC[N+](CC1)(CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5.C1CC[N+](CC1)(CCC2=CC3=C(C=C2)OCO3)OC(C4=CC=CC=C4)C5=CC=CC=C5.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C27H30NO3.C4H4O4/c2*1-4-10-23(11-5-1)27(24-12-6-2-7-13-24)31-28(17-8-3-9-18-28)19-16-22-14-15-25-26(20-22)30-21-29-25;5-3(6)1-2-4(7)8/h2*1-2,4-7,10-15,20,27H,3,8-9,16-19,21H2;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+