7-chloranyl-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]quinazolin-4-olate

Systemtic Name: 7-chloranyl-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]quinazolin-4-olate Openeye Name: 7-chloro-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]quinazolin-4-olate CAS Name: 7-chloro-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-iumyl]methyl]-4-quinazolinolate IUPAC Name: 7-chloro-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]quinazolin-4-olate Traditional Name: 7-chloro-2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium-1-yl]methyl]quinazolin-4-olate Formula: C21H20ClN3O3 MolecularWeight: 397.8548

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Descriptors Computed from Structure

Canonical SMILES:

C1CC([NH+](C1)CC2=NC3=C(C=CC(=C3)Cl)C(=N2)[O-])C4=CC5=C(C=C4)OCCO5

Isomeric SMILES

C1C[C@H]([NH+](C1)CC2=NC3=C(C=CC(=C3)Cl)C(=N2)[O-])C4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C21H20ClN3O3/c22-14-4-5-15-16(11-14)23-20(24-21(15)26)12-25-7-1-2-17(25)13-3-6-18-19(10-13)28-9-8-27-18/h3-6,10-11,17H,1-2,7-9,12H2,(H,23,24,26)/t17-/m0/s1