(2S)-4-methylsulfanyl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]butanoate

Systemtic Name: (2S)-4-methylsulfanyl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]butanoate Openeye Name: (2S)-4-methylsulfanyl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]butanoate CAS Name: (2S)-4-(methylthio)-2-[[2-(1-pyrrolidin-1-iumylmethyl)-4-quinazolinyl]ammonio]butanoate IUPAC Name: (2S)-4-methylsulfanyl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]butanoate Traditional Name: (2S)-4-(methylthio)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]butyrate Formula: C18H25N4O2S+ MolecularWeight: 361.4817

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)[O-])[NH2+]C1=NC(=NC2=CC=CC=C21)C[NH+]3CCCC3

Isomeric SMILES

CSCC[C@@H](C(=O)[O-])[NH2+]C1=NC(=NC2=CC=CC=C21)C[NH+]3CCCC3

InChI

InChI=1S/C18H24N4O2S/c1-25-11-8-15(18(23)24)20-17-13-6-2-3-7-14(13)19-16(21-17)12-22-9-4-5-10-22/h2-3,6-7,15H,4-5,8-12H2,1H3,(H,23,24)(H,19,20,21)/p+1/t15-/m0/s1