17388 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 64 65 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 2 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 2 14 19 20 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 45 46 16 47 48 17 49 50 18 51 52 21 53 54 55 56 57 58 59 60 22 61 62 63 64 65 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 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 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 54 55 56 57 58 59 60 61 62 63 64 65 2 2.866 8.9282 8.0622 9.7942 7.1962 10.6603 6.3301 11.5263 5.4641 12.3923 4.5981 13.2583 3.732 14.1244 14.9904 15.8564 16.7224 2.366 3.366 17.5885 18.4545 9.3267 8.5297 7.6636 8.4607 9.3957 10.1928 7.5947 6.7976 11.0588 10.2617 5.9316 6.7287 11.1278 11.9248 5.8626 5.0656 12.7908 11.9938 4.1996 4.9966 12.8598 13.6569 4.1306 3.3335 14.5229 13.7258 14.5919 15.3889 16.2549 15.4579 16.3239 17.121 2.903 2.056 1.8291 2.8291 3.676 3.903 17.987 17.1899 18.1445 18.9914 18.7645 -0.5 0 0.5 -0 -0 0.5 0.5 -0 -0 0.5 0.5 0 -0 0.5 0.5 -0 0.5 -0 0.866 -0.866 0.5 -0 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 0.9749 0.9749 0.9749 0.9749 -0.4749 -0.4749 0.9749 0.9749 -0.4749 -0.4749 1.176 1.403 0.556 -1.176 -1.403 -0.556 0.9749 0.9749 -0.5369 -0.31 0.5369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 216 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A2000000000000000000000000000000000000000000000000000000000000000001C00040000000800C100040200031000000000000000000000000000002000000800000000020080000400000000000000011080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyloctadecan-1-amine oxide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-1-octadecanamine oxide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-dimethyloctadecan-1-amine oxide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyloctadecan-1-amine oxide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyloctadecan-1-amine oxide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyloctadecan-1-amine oxide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h4-20H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UTTVXKGNTWZECK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.334464995 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H43NO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.334464995 22 0 0 0 0 0 0 0 1 -1