23705 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 35 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 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 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 3 5 7 8 4 24 25 6 26 27 12 28 29 9 30 31 32 33 34 35 36 37 10 38 39 11 40 41 13 42 43 16 17 14 44 45 15 46 47 18 48 49 20 50 21 51 19 52 53 23 54 55 22 56 22 57 58 59 60 61 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 2 1 1 1 1 1 1 1 2 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 10.0851 2.269 3.135 3.135 1.403 4.001 1.769 2.769 4.001 4.8671 4.8671 1.403 5.7331 5.7331 6.5991 0.5369 2.269 6.5991 7.4651 0.5369 2.269 1.403 7.4651 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 0 2.8059 6.3871 5.9885 7.6772 8.0757 0 2.8059 1.403 8.0851 7.4651 6.8451 6.62 4.12 4.62 5.62 3.62 6.12 4.986 3.254 7.12 7.62 8.62 2.62 9.12 10.12 10.62 2.12 2.12 11.62 12.12 1.12 1.12 0.62 13.12 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 2.43 2.43 12.2026 11.5123 11.5374 12.2277 0.81 0.81 0 13.12 13.74 13.12 8 8 8 8 8 8 12 12 16 17 20 21 16 17 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 240 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A0000001000000000000000000000000000000000300000000000000000010000001C00000000000C00C118043200830000008002204200008200002000000888000804880820228091118420086080008888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-dodecyl-dimethyl-ammonium;bromide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecyl-dimethyl-(phenylmethyl)ammonium;bromide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-dodecyl-dimethylazanium;bromide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-dodecyl-dimethylazanium;bromide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecyl-dimethyl-(phenylmethyl)azanium;bromide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-lauryl-dimethyl-ammonium;bromide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KHSLHYAUZSPBIU-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 383.21876 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H38BrN Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 384.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-] 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 2021.10.14 383.21876 23 0 0 0 0 0 0 0 2 1