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

Systemtic Name: 2-[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]sulfanylbenzoate Openeye Name: 2-[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]sulfanylbenzoate CAS Name: 2-[[2-(1-pyrrolidin-1-iumylmethyl)-4-quinazolinyl]thio]benzoate IUPAC Name: 2-[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]sulfanylbenzoate Traditional Name: 2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]thio]benzoate Formula: C20H19N3O2S MolecularWeight: 365.44876

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)SC4=CC=CC=C4C(=O)[O-]

Isomeric SMILES

C1CC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)SC4=CC=CC=C4C(=O)[O-]

InChI

InChI=1S/C20H19N3O2S/c24-20(25)15-8-2-4-10-17(15)26-19-14-7-1-3-9-16(14)21-18(22-19)13-23-11-5-6-12-23/h1-4,7-10H,5-6,11-13H2,(H,24,25)