1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-4-methyl-piperazin-4-ium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-4-methyl-piperazin-4-ium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-4-methyl-piperazin-4-ium CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; 1-(3-methoxy-5-benzo[b][1]benzoxepinyl)-4-methylpiperazin-4-ium IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; 1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-4-methyl-piperazin-4-ium Formula: C24H26N2O6 MolecularWeight: 438.47304

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)OC.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C[NH+]1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)OC.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C20H22N2O2.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;5-3(6)1-2-4(7)8/h3-8,13-14H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-