(E)-but-2-enedioate; 4-pentoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline

Systemtic Name: (E)-but-2-enedioate; 4-pentoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline Openeye Name: 2-(4-allylpiperazin-1-yl)-4-pentoxy-quinazoline; (E)-but-2-enedioate CAS Name: (E)-2-butenedioate; 4-pentoxy-2-(4-prop-2-enyl-1-piperazinyl)quinazoline IUPAC Name: (E)-but-2-enedioate; 4-pentoxy-2-(4-prop-2-enylpiperazin-1-yl)quinazoline Traditional Name: 2-(4-allylpiperazino)-4-amoxy-quinazoline trifumarate Formula: C52H62N8O14-6 MolecularWeight: 1023.09388

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

CCCCCOC1=NC(=NC2=CC=CC=C12)N3CCN(CC3)CC=C.CCCCCOC1=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/2C20H28N4O.3C4H4O4/c2*1-3-5-8-16-25-19-17-9-6-7-10-18(17)21-20(22-19)24-14-12-23(11-4-2)13-15-24;3*5-3(6)1-2-4(7)8/h2*4,6-7,9-10H,2-3,5,8,11-16H2,1H3;3*1-2H,(H,5,6)(H,7,8)/p-6/b;;3*2-1+