ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-iumyl)ethyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-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-pyrrolidin-1-ium-1-yl-ethyl)piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C34H42N2O10 MolecularWeight: 638.70468

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC(C2=CC=CC=C2)[NH+]3CCCC3)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+]2CCCC2)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/C26H34N2O2.2C4H4O4/c1-2-30-25(29)26(23-13-7-4-8-14-23)15-19-27(20-16-26)21-24(28-17-9-10-18-28)22-11-5-3-6-12-22;2*5-3(6)1-2-4(7)8/h3-8,11-14,24H,2,9-10,15-21H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-