trisodium 5-[[3-(diethylaminomethyl)-4-ethoxy-phenyl]methyl]pyrimidine-2,4,6-triolate

Systemtic Name: trisodium 5-[[3-(diethylaminomethyl)-4-ethoxy-phenyl]methyl]pyrimidine-2,4,6-triolate Openeye Name: trisodium 5-[[3-(diethylaminomethyl)-4-ethoxy-phenyl]methyl]pyrimidine-2,4,6-triolate CAS Name: trisodium 5-[[3-(diethylaminomethyl)-4-ethoxyphenyl]methyl]pyrimidine-2,4,6-triolate IUPAC Name: trisodium 5-[[3-(diethylaminomethyl)-4-ethoxyphenyl]methyl]pyrimidine-2,4,6-triolate Traditional Name: trisodium 5-[3-(diethylaminomethyl)-4-ethoxy-benzyl]pyrimidine-2,4,6-triolate Formula: C18H22N3Na3O4 MolecularWeight: 413.35429

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC1=C(C=CC(=C1)CC2=C(N=C(N=C2[O-])[O-])[O-])OCC.[Na+].[Na+].[Na+]

Isomeric SMILES

CCN(CC)CC1=C(C=CC(=C1)CC2=C(N=C(N=C2[O-])[O-])[O-])OCC.[Na+].[Na+].[Na+]

InChI

InChI=1S/C18H25N3O4.3Na/c1-4-21(5-2)11-13-9-12(7-8-15(13)25-6-3)10-14-16(22)19-18(24)20-17(14)23;;;/h7-9H,4-6,10-11H2,1-3H3,(H3,19,20,22,23,24);;;/q;3*+1/p-3