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

Systemtic Name: 7-butoxy-3-[4-(diethylamino)but-2-ynyl]quinazolin-4-one; ethanedioic acid Openeye Name: 7-butoxy-3-[4-(diethylamino)but-2-ynyl]quinazolin-4-one; oxalic acid CAS Name: 7-butoxy-3-[4-(diethylamino)but-2-ynyl]-4-quinazolinone; oxalic acid IUPAC Name: 7-butoxy-3-[4-(diethylamino)but-2-ynyl]quinazolin-4-one; oxalic acid Traditional Name: 7-butoxy-3-[4-(diethylamino)but-2-ynyl]quinazolin-4-one; oxalic acid Formula: C46H60N6O16 MolecularWeight: 952.9992

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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)