54741632 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 42 43 44 45 46 47 48 49 50 51 52 53 17 8 8 8 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 -1 7 1 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 18 20 22 22 23 23 24 26 26 26 27 27 27 16 19 47 24 26 25 27 21 10 11 12 28 13 16 43 20 21 44 13 29 30 14 31 32 15 33 34 35 36 37 38 39 40 41 42 17 19 21 19 20 22 23 24 45 25 46 25 48 49 50 51 52 53 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 1 2 2 1 1 1 1 2 1 1 1 1 1 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 42 43 44 45 46 47 48 49 50 51 52 53 5.5538 5.8783 4.1463 0.6161 0.6161 5.8783 9.3424 6.7443 4.1463 8.4764 10.2084 9.8424 7.6104 11.0745 9.3424 5.8783 5.0123 3.2802 4.1463 3.2802 5.0123 2.3863 2.3863 1.4802 1.4802 0.62 0.62 9.0324 8.0779 8.8749 10.607 9.8099 10.3174 10.3174 8.0089 7.2118 10.7645 11.6114 11.3845 8.8055 9.0324 9.8794 6.7443 4.1463 2.3935 2.3935 3.6093 1.24 0.6224 0 0 0.6224 1.24 0 7.1634 7.1634 6.1876 4.1393 4.1634 6.1634 5.6634 4.1634 5.6634 6.6634 5.2974 6.1634 6.1634 4.4314 6.1634 5.6634 5.6634 6.1634 4.6634 4.6634 6.1981 4.1288 5.6842 4.6426 7.1876 3.1393 6.7004 5.1885 5.1885 7.1384 7.1384 4.8989 5.6959 6.6384 6.6384 5.6265 5.8534 6.7004 4.7414 3.8944 4.1214 5.0434 3.5434 6.818 3.5088 7.4734 7.1852 7.8076 7.1899 3.1369 2.5193 3.1417 8 8 8 8 8 8 8 8 8 8 8 9 9 17 17 18 18 18 20 22 23 24 20 21 19 21 19 20 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800040000000000000000000000000000000000304000000000000000810000001E00100800000C0CC1980632C683C006008802255250008208002122000088810EECC80D662ACCF09B94702A66D619CAF907F0F03F0E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl-[2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl)amino]ethyl]ammonium;chloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl-[2-[[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)-oxomethyl]amino]ethyl]ammonium;chloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl-[2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1<I>H</I>-quinoline-3-carbonyl)amino]ethyl]azanium;chloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl-[2-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl)amino]ethyl]azanium;chloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(6,7-dimethoxy-4-oxidanyl-2-oxidanylidene-1H-quinolin-3-yl)carbonylamino]ethyl-diethyl-azanium;chloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl-[2-[(4-hydroxy-2-keto-6,7-dimethoxy-1H-quinoline-3-carbonyl)amino]ethyl]ammonium;chloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H25N3O5.ClH/c1-5-21(6-2)8-7-19-17(23)15-16(22)11-9-13(25-3)14(26-4)10-12(11)20-18(15)24;/h9-10H,5-8H2,1-4H3,(H,19,23)(H2,20,22,24);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PPBOVDCFMBZSBS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.1560986 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H26ClN3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC[NH+](CC)CCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O.[Cl-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[NH+](CC)CCNC(=O)C1=C(C2=CC(=C(C=C2NC1=O)OC)OC)O.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.1560986 27 0 0 0 0 0 0 0 2 -1