(E)-but-2-enedioic acid; 2-[4-[(E)-but-2-enyl]piperazin-1-yl]-4-pentoxy-quinazoline

Systemtic Name: (E)-but-2-enedioic acid; 2-[4-[(E)-but-2-enyl]piperazin-1-yl]-4-pentoxy-quinazoline Openeye Name: 2-[4-[(E)-but-2-enyl]piperazin-1-yl]-4-pentoxy-quinazoline; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-[4-[(E)-but-2-enyl]-1-piperazinyl]-4-pentoxyquinazoline IUPAC Name: (E)-but-2-enedioic acid; 2-[4-[(E)-but-2-enyl]piperazin-1-yl]-4-pentoxyquinazoline Traditional Name: 4-amoxy-2-[4-[(E)-but-2-enyl]piperazino]quinazoline; fumaric acid Formula: C25H34N4O5 MolecularWeight: 470.56126

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)CC=CC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCCCCOC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C/C=C/C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H30N4O.C4H4O4/c1-3-5-9-17-26-20-18-10-7-8-11-19(18)22-21(23-20)25-15-13-24(14-16-25)12-6-4-2;5-3(6)1-2-4(7)8/h4,6-8,10-11H,3,5,9,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b6-4+;2-1+