(E)-but-2-enedioic acid; N-methyl-N-[1-(4-phenoxybutyl)piperidin-4-yl]isoquinoline-5-sulfonamide

Systemtic Name: (E)-but-2-enedioic acid; N-methyl-N-[1-(4-phenoxybutyl)piperidin-4-yl]isoquinoline-5-sulfonamide Openeye Name: fumaric acid; N-methyl-N-[1-(4-phenoxybutyl)-4-piperidyl]isoquinoline-5-sulfonamide CAS Name: (E)-2-butenedioic acid; N-methyl-N-[1-(4-phenoxybutyl)-4-piperidinyl]-5-isoquinolinesulfonamide IUPAC Name: (E)-but-2-enedioic acid; N-methyl-N-[1-(4-phenoxybutyl)piperidin-4-yl]isoquinoline-5-sulfonamide Traditional Name: fumaric acid; N-methyl-N-[1-(4-phenoxybutyl)-4-piperidyl]isoquinoline-5-sulfonamide Formula: C29H35N3O7S MolecularWeight: 569.6691

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCN(CC1)CCCCOC2=CC=CC=C2)S(=O)(=O)C3=CC=CC4=C3C=CN=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN(C1CCN(CC1)CCCCOC2=CC=CC=C2)S(=O)(=O)C3=CC=CC4=C3C=CN=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C25H31N3O3S.C4H4O4/c1-27(32(29,30)25-11-7-8-21-20-26-15-12-24(21)25)22-13-17-28(18-14-22)16-5-6-19-31-23-9-3-2-4-10-23;5-3(6)1-2-4(7)8/h2-4,7-12,15,20,22H,5-6,13-14,16-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+