(E)-but-2-enedioic acid; 2-[(2-methylpiperazin-1-yl)methyl]-5-octadecoxy-1-(phenylmethyl)pyridin-4-one

Systemtic Name: (E)-but-2-enedioic acid; 2-[(2-methylpiperazin-1-yl)methyl]-5-octadecoxy-1-(phenylmethyl)pyridin-4-one Openeye Name: 1-benzyl-2-[(2-methylpiperazin-1-yl)methyl]-5-octadecoxy-pyridin-4-one; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-[(2-methyl-1-piperazinyl)methyl]-5-octadecoxy-1-(phenylmethyl)-4-pyridinone IUPAC Name: 1-benzyl-2-[(2-methylpiperazin-1-yl)methyl]-5-octadecoxypyridin-4-one; (E)-but-2-enedioic acid Traditional Name: 1-benzyl-2-[(2-methylpiperazino)methyl]-5-stearyloxy-4-pyridone; fumaric acid Formula: C40H63N3O6 MolecularWeight: 681.94472

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CN(C(=CC1=O)CN2CCNCC2C)CC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CN(C(=CC1=O)CN2CCNCC2C)CC3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C36H59N3O2.C4H4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-41-36-31-39(29-33-22-19-18-20-23-33)34(27-35(36)40)30-38-25-24-37-28-32(38)2;5-3(6)1-2-4(7)8/h18-20,22-23,27,31-32,37H,3-17,21,24-26,28-30H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+