ethyl (3S)-1-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[4-(2-thienylmethylamino)quinazolin-2-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[4-(thiophen-2-ylmethylamino)-2-quinazolinyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[4-(thiophen-2-ylmethylamino)quinazolin-2-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[4-(2-thenylamino)quinazolin-2-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H27N4O2S+ MolecularWeight: 411.54038

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)NCC4=CC=CS4

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)NCC4=CC=CS4

InChI

InChI=1S/C22H26N4O2S/c1-2-28-22(27)16-7-5-11-26(14-16)15-20-24-19-10-4-3-9-18(19)21(25-20)23-13-17-8-6-12-29-17/h3-4,6,8-10,12,16H,2,5,7,11,13-15H2,1H3,(H,23,24,25)/p+1/t16-/m0/s1