31239 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 17 7 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 1 1 1 1 1 1 1 1 1 -1 2 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 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 16 19 20 4 5 24 25 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 50 51 18 52 53 54 55 56 21 57 22 58 23 59 23 60 61 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 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 2 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 10.8681 7.4651 4.001 4.8671 4.001 4.8671 3.135 5.7331 3.135 5.7331 2.269 6.5991 2.269 6.5991 1.403 7.4651 1.403 0.5369 8.3312 6.5991 8.3312 6.5991 7.4651 3.789 3.3905 5.0791 5.4776 4.2131 4.6116 4.655 4.2565 2.923 2.5244 5.9451 6.3437 3.3471 3.7456 5.521 5.1225 2.0569 1.6584 6.8112 7.2097 2.481 2.8796 6.3871 5.9885 1.1909 0.7924 7.6772 8.0757 1.615 2.0135 0.2269 0 0.8469 8.8681 6.0622 8.8681 6.0622 7.4651 7.3285 12.5369 6.5369 7.0369 5.5369 8.0369 5.0369 8.5369 4.0369 9.5369 3.5369 10.0369 2.5369 11.0369 2.0369 11.5369 1.0369 0.5369 13.0369 13.0369 14.0369 14.0369 14.5369 7.1195 6.4293 6.4543 7.1446 4.9543 5.6446 8.6195 7.9293 5.6195 4.9293 7.9543 8.6446 3.4543 4.1446 10.1195 9.4293 4.1195 3.4293 9.4543 10.1446 1.9543 2.6446 11.6195 10.9293 2.6196 1.9293 10.9543 11.6446 0.4543 1.1446 1.0739 0.2269 0 12.7269 12.7269 14.3469 14.3469 15.1569 8 8 8 8 8 8 2 2 19 20 21 22 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 208 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A00000400000000000000000000000000000000002C0000000000000000018000001C00000000000800C112043E80930C1000A0003067440082802031022008D8203864980820E2C09191842008608000C8C8071080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hexadecylpyridin-1-ium;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hexadecylpyridin-1-ium;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hexadecylpyridin-1-ium;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hexadecylpyridin-1-ium;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hexadecylpyridin-1-ium;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-cetylpyridin-1-ium;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YMKDRGPMQRFJGP-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.2692779 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H38ClN Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.2692779 23 0 0 0 0 0 0 0 2 -1