(E)-but-2-enedioic acid; N-methyl-N-[1-(4-phenoxybutyl)piperidin-4-yl]-4H-3,1-benzothiazin-2-amine

Systemtic Name: (E)-but-2-enedioic acid; N-methyl-N-[1-(4-phenoxybutyl)piperidin-4-yl]-4H-3,1-benzothiazin-2-amine Openeye Name: fumaric acid; N-methyl-N-[1-(4-phenoxybutyl)-4-piperidyl]-4H-3,1-benzothiazin-2-amine CAS Name: (E)-2-butenedioic acid; N-methyl-N-[1-(4-phenoxybutyl)-4-piperidinyl]-4H-3,1-benzothiazin-2-amine IUPAC Name: (E)-but-2-enedioic acid; N-methyl-N-[1-(4-phenoxybutyl)piperidin-4-yl]-4H-3,1-benzothiazin-2-amine Traditional Name: 4H-3,1-benzothiazin-2-yl-methyl-[1-(4-phenoxybutyl)-4-piperidyl]amine; fumaric acid Formula: C28H35N3O5S MolecularWeight: 525.6596

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCN(CC1)CCCCOC2=CC=CC=C2)C3=NC4=CC=CC=C4CS3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN(C1CCN(CC1)CCCCOC2=CC=CC=C2)C3=NC4=CC=CC=C4CS3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C24H31N3OS.C4H4O4/c1-26(24-25-23-12-6-5-9-20(23)19-29-24)21-13-16-27(17-14-21)15-7-8-18-28-22-10-3-2-4-11-22;5-3(6)1-2-4(7)8/h2-6,9-12,21H,7-8,13-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+