(E)-but-2-enedioic acid; 1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine

Systemtic Name: (E)-but-2-enedioic acid; 1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine Openeye Name: fumaric acid; 1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine CAS Name: (E)-2-butenedioic acid; 1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine IUPAC Name: (E)-but-2-enedioic acid; 1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine Traditional Name: fumaric acid; 1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine Formula: C30H36N2O8S MolecularWeight: 584.68044

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SCCC(C2N3CCN(CC3)C)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=CC2=C(SCCC(C2N3CCN(CC3)C)C4=CC=CC=C4)C=C1.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H28N2S.2C4H4O4/c1-17-8-9-21-20(16-17)22(24-13-11-23(2)12-14-24)19(10-15-25-21)18-6-4-3-5-7-18;2*5-3(6)1-2-4(7)8/h3-9,16,19,22H,10-15H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+