ethyl 4-phenyl-1-(2-phenyl-2-piperidin-1-ium-1-yl-ethyl)piperidin-1-ium-4-carboxylate; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: ethyl 4-phenyl-1-(2-phenyl-2-piperidin-1-ium-1-yl-ethyl)piperidin-1-ium-4-carboxylate; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: ethyl 4-phenyl-1-(2-phenyl-2-piperidin-1-ium-1-yl-ethyl)piperidin-1-ium-4-carboxylate; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; 4-phenyl-1-[2-phenyl-2-(1-piperidin-1-iumyl)ethyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-phenyl-1-(2-phenyl-2-piperidin-1-ium-1-ylethyl)piperidin-1-ium-4-carboxylate; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; 4-phenyl-1-(2-phenyl-2-piperidin-1-ium-1-yl-ethyl)piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C35H44N2O10 MolecularWeight: 652.73126

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC(C2=CC=CC=C2)[NH+]3CCCCC3)C4=CC=CC=C4.C(=CC(=O)[O-])C(=O)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC([NH+]2CCCCC2)C3=CC=CC=C3)C4=CC=CC=C4.C(=C\C(=O)[O-])\C(=O)O.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C27H36N2O2.2C4H4O4/c1-2-31-26(30)27(24-14-8-4-9-15-24)16-20-28(21-17-27)22-25(23-12-6-3-7-13-23)29-18-10-5-11-19-29;2*5-3(6)1-2-4(7)8/h3-4,6-9,12-15,25H,2,5,10-11,16-22H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-