2-(4-methyl-1,4-diazepan-1-ium-1-yl)ethyl 2-(4-chloranylphenoxy)ethanoate; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 2-(4-methyl-1,4-diazepan-1-ium-1-yl)ethyl 2-(4-chloranylphenoxy)ethanoate; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; 2-(4-methyl-1,4-diazepan-1-ium-1-yl)ethyl 2-(4-chlorophenoxy)acetate CAS Name: 2-(4-chlorophenoxy)acetic acid 2-(4-methyl-1,4-diazepan-1-ium-1-yl)ethyl ester; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; 2-(4-methyl-1,4-diazepan-1-ium-1-yl)ethyl 2-(4-chlorophenoxy)acetate Traditional Name: 2-(4-chlorophenoxy)acetic acid 2-(4-methyl-1,4-diazepan-1-ium-1-yl)ethyl ester; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C20H27ClN2O7 MolecularWeight: 442.89058

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC[NH+](CC1)CCOC(=O)COC2=CC=C(C=C2)Cl.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CN1CCC[NH+](CC1)CCOC(=O)COC2=CC=C(C=C2)Cl.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C16H23ClN2O3.C4H4O4/c1-18-7-2-8-19(10-9-18)11-12-21-16(20)13-22-15-5-3-14(17)4-6-15;5-3(6)1-2-4(7)8/h3-6H,2,7-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-