8-chloranyl-4-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 8-chloranyl-4-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 8-chloro-4-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 8-chloro-4-(1-piperidin-1-iumylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 8-chloro-4-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 8-chloro-4-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C20H24ClNO6 MolecularWeight: 409.86066

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2CCOC3=C(C2=O)C=CC(=C3)Cl.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C1CC[NH+](CC1)CC2CCOC3=C(C2=O)C=CC(=C3)Cl.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C16H20ClNO2.C4H4O4/c17-13-4-5-14-15(10-13)20-9-6-12(16(14)19)11-18-7-2-1-3-8-18;5-3(6)1-2-4(7)8/h4-5,10,12H,1-3,6-9,11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-