2-[[[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-oxidanyl-propyl]-ethyl-azaniumyl]methyl]-7-chloranyl-quinazolin-4-olate

Systemtic Name: 2-[[[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-oxidanyl-propyl]-ethyl-azaniumyl]methyl]-7-chloranyl-quinazolin-4-olate Openeye Name: 2-[[[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxy-propyl]-ethyl-ammonio]methyl]-7-chloro-quinazolin-4-olate CAS Name: 2-[[[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-ethylammonio]methyl]-7-chloro-4-quinazolinolate IUPAC Name: 2-[[[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-ethylazaniumyl]methyl]-7-chloroquinazolin-4-olate Traditional Name: 7-chloro-2-[[ethyl-[(2S)-2-hydroxy-3-piperonyloxy-propyl]ammonio]methyl]quinazolin-4-olate Formula: C22H24ClN3O5 MolecularWeight: 445.89606

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC1=NC2=C(C=CC(=C2)Cl)C(=N1)[O-])CC(COCC3=CC4=C(C=C3)OCO4)O

Isomeric SMILES

CC[NH+](CC1=NC2=C(C=CC(=C2)Cl)C(=N1)[O-])C[C@@H](COCC3=CC4=C(C=C3)OCO4)O

InChI

InChI=1S/C22H24ClN3O5/c1-2-26(10-21-24-18-8-15(23)4-5-17(18)22(28)25-21)9-16(27)12-29-11-14-3-6-19-20(7-14)31-13-30-19/h3-8,16,27H,2,9-13H2,1H3,(H,24,25,28)/t16-/m0/s1