54720060 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 8 8 8 7 7 7 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 4 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 16 18 18 19 19 20 20 21 15 41 13 17 7 10 11 22 9 13 35 16 17 36 8 23 24 9 25 26 27 28 29 30 31 32 33 34 13 15 17 15 16 18 19 20 37 21 38 21 39 40 1 1 2 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 2 1 1 1 2 2 1 1 1 1 2 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 4.666 6.3981 6.3981 10.7282 7.2641 4.666 9.8622 8.9962 8.1301 11.5942 11.2282 5.5321 6.3981 3.8 4.666 3.8 5.5321 2.9061 2.9061 2 2 10.4182 10.2607 9.4637 8.5976 9.3947 8.5287 7.7316 11.2842 12.1312 11.9042 11.7651 11.5382 10.6913 7.2641 4.666 2.9132 2.9132 1.4643 1.4643 4.1291 1.655 1.655 -1.345 0.155 0.155 -1.345 0.655 0.155 0.655 -0.345 1.021 0.155 0.655 0.155 0.655 -0.845 -0.845 0.6897 -1.3797 0.1758 -0.8658 -0.3819 1.13 1.13 -0.3199 -0.3199 1.13 1.13 -0.8819 -0.655 0.1919 0.711 1.558 1.331 -0.465 -1.965 1.3096 -1.9996 0.4879 -1.1779 1.965 8 8 8 8 8 8 8 8 8 8 8 6 6 12 12 14 14 14 16 18 19 20 16 17 15 17 15 16 18 19 20 21 21 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733000000000000000000000000000000000000000304000000000000000810000001E00100800000C0CC1980432C083C00200880225525000820000212200088881086CC808262AC8D19184700866D601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]propyl-dimethyl-ammonium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[(4-hydroxy-2-oxo-1H-quinolin-3-yl)-oxomethyl]amino]propyl-dimethylammonium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-hydroxy-2-oxo-1<I>H</I>-quinoline-3-carbonyl)amino]propyl-dimethylazanium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-hydroxy-2-oxo-1H-quinoline-3-carbonyl)amino]propyl-dimethylazanium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl-[3-[(4-oxidanyl-2-oxidanylidene-1H-quinolin-3-yl)carbonylamino]propyl]azanium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-hydroxy-2-keto-1H-quinoline-3-carbonyl)amino]propyl-dimethyl-ammonium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H19N3O3/c1-18(2)9-5-8-16-14(20)12-13(19)10-6-3-4-7-11(10)17-15(12)21/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,20)(H2,17,19,21)/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YDNNNAKMFDZGTB-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.15046651 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20N3O3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[NH+](C)CCCNC(=O)C1=C(C2=CC=CC=C2NC1=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[NH+](C)CCCNC(=O)C1=C(C2=CC=CC=C2NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.15046651 21 0 0 0 0 0 0 0 1 -1