3-[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]sulfanylpropanoate

Systemtic Name: 3-[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]sulfanylpropanoate Openeye Name: 3-[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]sulfanylpropanoate CAS Name: 3-[[2-(1-pyrrolidin-1-iumylmethyl)-4-quinazolinyl]thio]propanoate IUPAC Name: 3-[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]sulfanylpropanoate Traditional Name: 3-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]thio]propionate Formula: C16H19N3O2S MolecularWeight: 317.40596

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)SCCC(=O)[O-]

Isomeric SMILES

C1CC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)SCCC(=O)[O-]

InChI

InChI=1S/C16H19N3O2S/c20-15(21)7-10-22-16-12-5-1-2-6-13(12)17-14(18-16)11-19-8-3-4-9-19/h1-2,5-6H,3-4,7-11H2,(H,20,21)