7-chloranyl-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-olate

Systemtic Name: 7-chloranyl-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-olate Openeye Name: 7-chloro-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-olate CAS Name: 7-chloro-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-4-quinazolinolate IUPAC Name: 7-chloro-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-olate Traditional Name: 7-chloro-2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-olate Formula: C22H23ClN4O5S MolecularWeight: 490.95982

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=NC5=C(C=CC(=C5)Cl)C(=N4)[O-])OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=NC5=C(C=CC(=C5)Cl)C(=N4)[O-])OC1

InChI

InChI=1S/C22H23ClN4O5S/c23-15-2-4-17-18(12-15)24-21(25-22(17)28)14-26-6-8-27(9-7-26)33(29,30)16-3-5-19-20(13-16)32-11-1-10-31-19/h2-5,12-13H,1,6-11,14H2,(H,24,25,28)