7-butoxy-3-[4-(diethylamino)but-2-ynyl]quinazolin-4-one; ethanedioate

Systemtic Name: 7-butoxy-3-[4-(diethylamino)but-2-ynyl]quinazolin-4-one; ethanedioate Openeye Name: 7-butoxy-3-[4-(diethylamino)but-2-ynyl]quinazolin-4-one; oxalate CAS Name: 7-butoxy-3-[4-(diethylamino)but-2-ynyl]-4-quinazolinone; oxalate IUPAC Name: 7-butoxy-3-[4-(diethylamino)but-2-ynyl]quinazolin-4-one; oxalate Traditional Name: 7-butoxy-3-[4-(diethylamino)but-2-ynyl]quinazolin-4-one; oxalate Formula: C46H54N6O16-6 MolecularWeight: 946.95156

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC2=C(C=C1)C(=O)N(C=N2)CC#CCN(CC)CC.CCCCOC1=CC2=C(C=C1)C(=O)N(C=N2)CC#CCN(CC)CC.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-]

Isomeric SMILES

CCCCOC1=CC2=C(C=C1)C(=O)N(C=N2)CC#CCN(CC)CC.CCCCOC1=CC2=C(C=C1)C(=O)N(C=N2)CC#CCN(CC)CC.C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-]

InChI

InChI=1S/2C20H27N3O2.3C2H2O4/c2*1-4-7-14-25-17-10-11-18-19(15-17)21-16-23(20(18)24)13-9-8-12-22(5-2)6-3;3*3-1(4)2(5)6/h2*10-11,15-16H,4-7,12-14H2,1-3H3;3*(H,3,4)(H,5,6)/p-6