[2-(3-methylbutoxy)-2-oxidanylidene-1-phenyl-ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: [2-(3-methylbutoxy)-2-oxidanylidene-1-phenyl-ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; (2-isopentyloxy-2-oxo-1-phenyl-ethyl)-(2-pyrrolidin-1-ium-1-ylethyl)ammonium CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; [2-(3-methylbutoxy)-2-oxo-1-phenylethyl]-[2-(1-pyrrolidin-1-iumyl)ethyl]ammonium IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; [2-(3-methylbutoxy)-2-oxo-1-phenylethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; (2-isoamoxy-2-keto-1-phenyl-ethyl)-(2-pyrrolidin-1-ium-1-ylethyl)ammonium Formula: C27H38N2O10 MolecularWeight: 550.59802

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC(=O)C(C1=CC=CC=C1)[NH2+]CC[NH+]2CCCC2.C(=CC(=O)[O-])C(=O)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CC(CCOC(=O)C([NH2+]CC[NH+]1CCCC1)C2=CC=CC=C2)C.C(=C\C(=O)[O-])\C(=O)O.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C19H30N2O2.2C4H4O4/c1-16(2)10-15-23-19(22)18(17-8-4-3-5-9-17)20-11-14-21-12-6-7-13-21;2*5-3(6)1-2-4(7)8/h3-5,8-9,16,18,20H,6-7,10-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-