31204 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 17 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 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 2 1 2 2 2 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29 3 5 7 8 4 30 31 6 32 33 13 34 35 9 36 37 38 39 40 41 42 43 10 44 45 11 46 47 12 48 49 14 50 51 21 22 15 52 53 16 54 55 17 56 57 18 58 59 19 60 61 20 62 63 23 64 65 25 66 26 67 24 68 69 28 70 71 27 72 27 73 76 29 74 75 77 78 79 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 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 1 1 1 1 2 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 12.6832 2.269 3.135 3.135 1.403 4.001 1.769 2.769 4.001 4.8671 4.8671 5.7331 1.403 5.7331 6.5991 6.5991 7.4651 7.4651 8.3312 8.3312 0.5369 2.269 9.1972 9.1972 0.5369 2.269 1.403 10.0632 10.0632 3.3471 3.7456 2.923 2.5244 1.1909 0.7924 4.2131 4.6116 2.3059 1.459 1.232 2.232 3.079 3.3059 3.789 3.3905 5.0791 5.4776 4.655 4.2565 5.9451 6.3437 5.521 5.1225 6.8112 7.2097 6.3871 5.9885 7.6772 8.0757 7.2531 6.8546 8.5432 8.9417 8.1191 7.7206 0 2.8059 9.4092 9.8078 8.9851 8.5866 0 2.8059 10.2753 10.6738 1.403 10.6832 10.0632 9.4432 8.87 4.12 4.62 5.62 3.62 6.12 4.986 3.254 7.12 7.62 8.62 9.12 2.62 10.12 10.62 11.62 12.12 13.12 13.62 14.62 2.12 2.12 15.12 16.12 1.12 1.12 0.62 16.62 17.62 4.0374 4.7277 6.2026 5.5123 4.2026 3.5123 5.5374 6.2277 5.296 5.523 4.676 2.944 2.717 3.564 7.7026 7.0123 7.0374 7.7277 9.2026 8.5123 8.5374 9.2277 10.7026 10.0123 10.0374 10.7277 12.2026 11.5123 11.5374 12.2277 13.7026 13.0123 13.0374 13.7277 15.2026 14.5123 2.43 2.43 14.5374 15.2277 16.7026 16.0123 0.81 0.81 16.0374 16.7277 0 17.62 18.24 17.62 8 8 8 8 8 8 13 13 21 22 25 26 21 22 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 316 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 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A0000040000000000000000000000000000000000300000000000000000010000001C00000000000C00C118043200830000008002204200008200002000000888000804880820228091118420086080008888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-dimethyl-octadecyl-ammonium;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl-octadecyl-(phenylmethyl)ammonium;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-dimethyl-octadecylazanium;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-dimethyl-octadecylazanium;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl-octadecyl-(phenylmethyl)azanium;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-dimethyl-stearyl-ammonium;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SFVFIFLLYFPGHH-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.3631783 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H50ClN Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.3631783 29 0 0 0 0 0 0 0 2 -1