208924 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 7 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 16 14 37 6 15 7 8 9 13 16 18 21 10 22 23 11 24 25 12 26 27 12 28 29 30 31 14 32 33 15 34 35 36 17 18 19 38 20 39 21 40 41 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 14 2 15 13 34 2 1 6 -1 3 16 1 17 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 5.4641 3.732 5.4641 8.0622 3.732 6.3301 8.0622 3.732 2.866 2.866 2 2 4.5981 4.5981 5.4641 6.3301 7.1962 7.1962 8.0622 8.9282 8.9282 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 5.2087 4.8101 4.5981 6.0747 5.6762 3.732 6.6592 8.0622 9.4651 9.4651 -2 1 -0 -4.5 3 -0.5 -3.5 4 2.5 4.5 3 4 2.5 1.5 1 -1.5 -2 -3 -1.5 -2 -3 3.8923 4.5826 2.025 2.025 4.975 4.975 3.1077 2.4174 4.5826 3.8923 2.3923 3.0826 0.88 0.8923 1.5826 0.38 -3.31 -0.88 -1.69 -3.31 1 8 8 6 8 8 8 8 6 7 7 14 17 17 19 20 16 18 21 2 18 19 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 337 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330000400000000000000000000000000000000002C5800000000000000018000001E02040800000C16E19A063C8093181200A0023067440082802031022028D82038669A0B30E2C19191842008628000D9C8061000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2R)-2-hydroxy-3-(1-piperidyl)propoxy]-1-oxido-pyridin-1-ium-3-carboximidoyl chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2R)-2-hydroxy-3-(1-piperidinyl)propoxy]-1-oxido-3-pyridin-1-iumcarboximidoyl chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(2<I>R</I>)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-oxidanidyl-N-[(2R)-2-oxidanyl-3-piperidin-1-yl-propoxy]pyridin-1-ium-3-carboximidoyl chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(2R)-2-hydroxy-3-piperidino-propoxy]-1-oxido-pyridin-1-ium-3-carboximidoyl chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/t13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SGEIEGAXKLMUIZ-CYBMUJFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.1193192 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H20ClN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.78 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)CC(CON=C(C2=C[N+](=CC=C2)[O-])Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C[C@H](CON=C(C2=C[N+](=CC=C2)[O-])Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.1193192 21 1 1 0 1 0 1 0 1 -1