(E)-but-2-enedioic acid; 4-methyl-4-oxidanidyl-2-(2-piperazin-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-ium

Systemtic Name: (E)-but-2-enedioic acid; 4-methyl-4-oxidanidyl-2-(2-piperazin-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-ium Openeye Name: fumaric acid; 4-methyl-4-oxido-2-(2-piperazin-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-ium CAS Name: (E)-2-butenedioic acid; 4-methyl-4-oxido-2-[2-(1-piperazinyl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-ium IUPAC Name: (E)-but-2-enedioic acid; 4-methyl-4-oxido-2-(2-piperazin-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-ium Traditional Name: fumaric acid; 4-methyl-4-oxido-2-(2-piperazinoethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-ium Formula: C20H29N3O6 MolecularWeight: 407.46076

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CC(OC2=CC=CC=C2C1)CCN3CCNCC3)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

C[N+]1(CC(OC2=CC=CC=C2C1)CCN3CCNCC3)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H25N3O2.C4H4O4/c1-19(20)12-14-4-2-3-5-16(14)21-15(13-19)6-9-18-10-7-17-8-11-18;5-3(6)1-2-4(7)8/h2-5,15,17H,6-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+