7-chloranyl-2-[[[(2S)-2-oxidanyl-3-phenoxy-propyl]-propyl-azaniumyl]methyl]quinazolin-4-olate

Systemtic Name: 7-chloranyl-2-[[[(2S)-2-oxidanyl-3-phenoxy-propyl]-propyl-azaniumyl]methyl]quinazolin-4-olate Openeye Name: 7-chloro-2-[[[(2S)-2-hydroxy-3-phenoxy-propyl]-propyl-ammonio]methyl]quinazolin-4-olate CAS Name: 7-chloro-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]-propylammonio]methyl]-4-quinazolinolate IUPAC Name: 7-chloro-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]-propylazaniumyl]methyl]quinazolin-4-olate Traditional Name: 7-chloro-2-[[[(2S)-2-hydroxy-3-phenoxy-propyl]-propyl-ammonio]methyl]quinazolin-4-olate Formula: C21H24ClN3O3 MolecularWeight: 401.88656

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Descriptors Computed from Structure

Canonical SMILES:

CCC[NH+](CC1=NC2=C(C=CC(=C2)Cl)C(=N1)[O-])CC(COC3=CC=CC=C3)O

Isomeric SMILES

CCC[NH+](CC1=NC2=C(C=CC(=C2)Cl)C(=N1)[O-])C[C@@H](COC3=CC=CC=C3)O

InChI

InChI=1S/C21H24ClN3O3/c1-2-10-25(12-16(26)14-28-17-6-4-3-5-7-17)13-20-23-19-11-15(22)8-9-18(19)21(27)24-20/h3-9,11,16,26H,2,10,12-14H2,1H3,(H,23,24,27)/t16-/m0/s1