(E)-but-2-enedioic acid; 4-butylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline

Systemtic Name: (E)-but-2-enedioic acid; 4-butylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline Openeye Name: 4-butylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-(butylthio)-2-(4-methyl-1-piperazinyl)quinazoline IUPAC Name: (E)-but-2-enedioic acid; 4-butylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline Traditional Name: 4-(butylthio)-2-(4-methylpiperazino)quinazoline; fumaric acid Formula: C46H60N8O12S2 MolecularWeight: 981.145

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C.CCCCSC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCSC1=NC(=NC2=CC=CC=C12)N3CCN(CC3)C.CCCCSC1=NC(=NC2=CC=CC=C12)N3CCN(CC3)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/2C17H24N4S.3C4H4O4/c2*1-3-4-13-22-16-14-7-5-6-8-15(14)18-17(19-16)21-11-9-20(2)10-12-21;3*5-3(6)1-2-4(7)8/h2*5-8H,3-4,9-13H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+