3014969 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 80 81 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 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 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 13 14 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 13 14 15 4 28 29 5 30 31 6 32 33 7 34 35 8 36 37 9 38 39 10 40 41 11 42 43 12 44 45 16 46 47 48 49 50 51 52 53 54 55 56 17 57 58 18 59 60 19 61 62 20 63 64 21 65 66 22 67 68 23 69 70 24 71 72 25 73 74 26 75 76 27 77 78 79 80 81 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 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 10.2462 1.403 2.269 3.135 4.001 4.8671 5.7331 6.5991 7.4651 8.3312 9.1972 10.0632 0.5369 0.903 1.903 10.9292 11.7953 12.6613 13.5273 14.3933 15.2594 16.1254 16.9914 17.8574 18.7235 19.5895 20.4555 2.6675 1.8705 2.7365 3.5335 4.3996 3.6025 4.4685 5.2656 6.1316 5.3346 6.2006 6.9976 7.8637 7.0666 7.9326 8.7297 9.5957 8.7987 9.6647 10.4617 0.2269 0 0.8469 1.4399 0.593 0.366 1.366 2.213 2.4399 11.3278 10.5307 11.3967 12.1938 13.0598 12.2628 13.1288 13.9258 14.7919 13.9948 14.8608 15.6579 16.5239 15.7269 16.5929 17.3899 18.256 17.4589 18.3249 19.122 19.988 19.191 20.1455 20.9925 20.7655 0 3.903 4.403 3.903 4.403 3.903 4.403 3.903 4.403 3.903 4.403 3.903 3.403 4.769 3.0369 4.403 3.903 4.403 3.903 4.403 3.903 4.403 3.903 4.403 3.903 4.403 3.903 4.8779 4.8779 3.428 3.428 4.8779 4.8779 3.428 3.428 4.8779 4.8779 3.428 3.428 4.8779 4.8779 3.428 3.428 4.8779 4.8779 3.428 3.428 3.9399 3.093 2.866 5.079 5.3059 4.459 2.7269 2.5 3.3469 4.8779 4.8779 3.428 3.428 4.8779 4.8779 3.428 3.428 4.8779 4.8779 3.428 3.428 4.8779 4.8779 3.428 3.428 4.8779 4.8779 3.428 3.428 4.8779 4.8779 3.366 3.593 4.4399 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 253 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 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A0000040000000000000000000000000000000000000000000000000000000000001C00000000000800C100040200030000000000000000000000000000000000000800000000020080000400000000000000011080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 docosyl(trimethyl)ammonium;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 docosyl(trimethyl)ammonium;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 docosyl(trimethyl)azanium;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 docosyl(trimethyl)azanium;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 docosyl(trimethyl)azanium;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 behenyl(trimethyl)ammonium;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H54N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;/h5-25H2,1-4H3;1H/q+1;/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YSJGOMATDFSEED-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.3944784 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H54ClN Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[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 2021.10.14 403.3944784 27 0 0 0 0 0 0 0 2 -1