45479728 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 54 55 56 57 58 59 60 61 62 63 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 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 1 1 5 1 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 26 26 27 27 28 28 29 29 30 31 31 32 10 17 25 62 33 63 33 6 7 8 9 10 34 35 11 36 37 38 39 40 41 42 43 44 45 12 13 14 46 15 47 16 48 16 49 50 18 19 20 51 21 52 22 53 22 54 55 24 25 28 27 29 26 30 33 30 56 31 57 32 58 59 32 60 61 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 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 12.3497 3.135 0.5369 1.403 10.6177 11.4837 9.7516 10.1177 11.1177 11.4837 9.7516 8.8856 10.6177 8.8856 10.6177 9.7516 12.3497 11.4837 13.2157 11.4837 13.2157 12.3497 4.001 4.001 3.135 2.269 3.135 4.895 4.895 2.269 5.801 5.801 1.403 11.6957 12.0943 9.5396 9.1411 10.6546 9.8077 9.5807 10.5807 11.4277 11.6546 11.2716 10.8731 8.3487 11.1546 8.3487 11.1546 9.7516 10.9468 13.7527 10.9468 13.7527 12.3497 3.135 4.8878 4.8878 1.732 6.3368 6.3368 3.672 0 6.12 3.1977 4.6977 3.1977 4.12 4.62 3.62 4.986 3.254 5.62 2.62 2.12 2.12 1.12 1.12 0.62 7.12 7.62 7.62 8.62 8.62 9.12 4.6977 5.6977 4.1977 4.6977 6.1977 4.163 6.2324 5.6977 4.6769 5.7185 4.1977 4.0374 4.7277 4.2026 3.5123 5.296 5.523 4.676 2.944 2.717 3.564 6.2026 5.5123 2.43 2.43 0.81 0.81 0 7.31 7.31 8.93 8.93 9.74 6.8177 3.5431 6.8523 6.0077 4.3648 6.0306 2.8877 4.3877 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 14 15 17 17 18 19 20 21 23 23 23 24 24 25 26 27 28 29 31 12 13 14 15 16 16 18 19 20 21 22 22 24 25 28 27 29 26 30 30 31 32 32 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 466 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000000000000000000000000003060C1800000000000C15400001E00000800000C04E19806320EC3000600880220D208008208002420000888010E0CC80E273686B51B877968E5E01198B98798C8F08EC0000300001800008000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-dimethyl-(2-phenoxyethyl)ammonium;1-hydroxynaphthalene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl-(2-phenoxyethyl)-(phenylmethyl)ammonium;1-hydroxy-2-naphthalenecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-dimethyl-(2-phenoxyethyl)azanium;1-hydroxynaphthalene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-dimethyl-(2-phenoxyethyl)azanium;1-hydroxynaphthalene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl-(2-phenoxyethyl)-(phenylmethyl)azanium;1-oxidanylnaphthalene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-dimethyl-(2-phenoxyethyl)ammonium;1-hydroxy-2-naphthoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DCPZWPYLSMMJKM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.21748344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H30NO4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.21748344 33 0 0 0 0 0 0 0 2 -1