2-[4-azanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-3-ium-2-yl]sulfanylethanoate

Systemtic Name: 2-[4-azanyl-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-3-ium-2-yl]sulfanylethanoate Openeye Name: 2-[4-amino-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-3-ium-2-yl]sulfanylacetate CAS Name: 2-[[4-amino-6,7-dimethoxy-3-(3-methoxypropyl)-2-quinazolin-3-iumyl]thio]acetate IUPAC Name: 2-[4-amino-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-3-ium-2-yl]sulfanylacetate Traditional Name: 2-[[4-amino-6,7-dimethoxy-3-(3-methoxypropyl)quinazolin-3-ium-2-yl]thio]acetate Formula: C16H21N3O5S MolecularWeight: 367.42004

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Descriptors Computed from Structure

Canonical SMILES:

COCCC[N+]1=C(C2=CC(=C(C=C2N=C1SCC(=O)[O-])OC)OC)N

Isomeric SMILES

COCCC[N+]1=C(C2=CC(=C(C=C2N=C1SCC(=O)[O-])OC)OC)N

InChI

InChI=1S/C16H21N3O5S/c1-22-6-4-5-19-15(17)10-7-12(23-2)13(24-3)8-11(10)18-16(19)25-9-14(20)21/h7-8,17H,4-6,9H2,1-3H3,(H,20,21)