(E)-but-2-enedioic acid; 4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline

Systemtic Name: (E)-but-2-enedioic acid; 4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline Openeye Name: 2-(4-allylpiperazin-1-yl)-4-butoxy-quinazoline; fumaric acid CAS Name: (E)-2-butenedioic acid; 4-butoxy-2-(4-prop-2-enyl-1-piperazinyl)quinazoline IUPAC Name: (E)-but-2-enedioic acid; 4-butoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline Traditional Name: 2-(4-allylpiperazino)-4-butoxy-quinazoline; fumaric acid Formula: C50H64N8O14 MolecularWeight: 1001.08836

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)CC=C.CCCCOC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)CC=C.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCOC1=NC(=NC2=CC=CC=C12)N3CCN(CC3)CC=C.CCCCOC1=NC(=NC2=CC=CC=C12)N3CCN(CC3)CC=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/2C19H26N4O.3C4H4O4/c2*1-3-5-15-24-18-16-8-6-7-9-17(16)20-19(21-18)23-13-11-22(10-4-2)12-14-23;3*5-3(6)1-2-4(7)8/h2*4,6-9H,2-3,5,10-15H2,1H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+