44145136 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 16 8 8 8 8 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 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 28 28 29 29 30 30 31 31 32 33 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 39 40 40 40 41 41 42 42 43 43 44 45 46 46 47 47 47 48 48 48 49 49 49 5 6 7 32 29 102 30 103 31 104 113 42 117 43 118 46 120 24 25 26 39 40 45 45 119 15 16 50 51 17 52 53 18 54 55 19 56 57 20 58 59 21 60 61 22 62 63 23 64 65 27 66 67 28 68 69 29 70 71 30 72 73 31 74 75 33 76 77 32 34 35 78 36 79 37 80 38 81 82 83 41 84 85 86 87 88 89 90 91 92 93 44 94 42 95 96 43 97 98 44 99 47 100 48 101 105 46 49 106 107 108 109 110 111 112 114 115 116 1 2 2 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 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 2 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 29 2 24 35 78 3 1 30 3 25 36 79 3 1 31 4 26 37 80 3 1 42 8 39 47 100 3 1 43 9 40 48 101 3 1 46 10 45 49 106 3 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 11.7953 5.3001 8.7642 4.434 11.7953 12.7953 10.7953 4.434 5.3001 8.7642 6.1661 6.1661 7.0321 5.7331 6.5991 4.8671 7.4651 4.001 8.3312 3.135 9.1972 2.269 10.0632 6.1661 7.0321 5.3001 1.403 10.9292 5.3001 7.8982 5.3001 11.7953 0.5369 10.9292 4.434 7.8982 6.1661 12.6613 5.3001 6.1661 11.7953 5.3001 5.3001 12.6613 7.0321 7.8982 6.1661 4.434 7.8982 5.3346 6.1316 6.9976 6.2006 5.2656 4.4685 7.0666 7.8637 3.6025 4.3996 8.7297 7.9326 3.5335 2.7365 8.7987 9.5957 1.8705 2.6675 10.4617 9.6647 6.3782 6.7767 7.4307 6.6336 4.6895 5.088 1.8015 1.0044 5.837 8.4351 5.3001 0.2269 0 0.8469 10.3923 4.744 3.8971 4.1241 7.2782 7.8982 8.5182 6.4761 6.703 5.8561 13.1982 4.6895 5.088 6.3782 6.7767 11.7953 4.7631 5.837 4.7631 9.3011 3.8971 13.1982 7.8982 6.4761 6.703 5.8561 4.744 3.8971 4.1241 12.3322 7.2782 7.8982 8.5182 4.434 4.7631 7.5691 9.3011 3.62 7.24 10.24 11.74 4.62 3.62 3.62 19.0869 14.5869 17.5869 9.74 17.0869 18.5869 2.12 2.62 2.62 2.12 2.12 2.62 2.62 2.12 2.12 2.62 8.74 10.24 10.24 2.62 2.12 8.24 9.74 11.24 2.62 2.12 1.12 8.74 8.74 11.74 2.12 17.5869 16.0869 0.62 18.5869 15.5869 1.12 17.5869 17.0869 19.0869 16.0869 16.0869 1.645 1.645 3.095 3.095 3.095 3.095 1.645 1.645 1.645 1.645 3.095 3.095 3.095 3.095 1.645 1.645 1.645 1.645 3.095 3.095 8.1574 8.8477 10.7149 10.7149 10.3477 9.6574 3.095 3.095 7.93 9.43 11.86 2.6569 1.81 1.5831 0.81 9.2769 9.05 8.2031 8.74 8.12 8.74 11.2031 12.05 12.2769 2.43 17.6946 17.0043 15.5043 16.1946 0 18.2769 15.2769 6.93 9.93 11.43 0.81 17.7069 18.55 19.3969 19.6239 16.6239 16.3969 15.55 4.93 16.0869 15.4669 16.0869 19.7069 14.2769 18.8969 17.2769 8 8 3 3 3 8 8 8 8 3 3 3 28 28 29 30 31 32 34 38 41 42 43 46 32 34 2 3 4 38 41 44 44 8 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 644 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3C00400000000000000000000000000000000000300000000000000000010000001E04100800000C14E1D806330183400282A00222622074420040A000000988183800880A30228019108420002080009888070080C00E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[bis(2-hydroxypropyl)amino]propan-2-ol;2-dodecylbenzenesulfonic acid;2-hydroxy-N,N-bis(2-hydroxypropyl)propanamidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[bis(2-hydroxypropyl)amino]-2-propanol;2-dodecylbenzenesulfonic acid;2-hydroxy-N,N-bis(2-hydroxypropyl)propanimidamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[bis(2-hydroxypropyl)amino]propan-2-ol;2-dodecylbenzenesulfonic acid;2-hydroxy-<I>N</I>,<I>N</I>-bis(2-hydroxypropyl)propanimidamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[bis(2-hydroxypropyl)amino]propan-2-ol;2-dodecylbenzenesulfonic acid;2-hydroxy-N,N-bis(2-hydroxypropyl)propanimidamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[bis(2-oxidanylpropyl)amino]propan-2-ol;2-dodecylbenzenesulfonic acid;2-oxidanyl-N,N-bis(2-oxidanylpropyl)propanimidamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[bis(2-hydroxypropyl)amino]propan-2-ol;2-hydroxy-N,N-bis(2-hydroxypropyl)propionamidine;2-laurylbesylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H30O3S.C9H20N2O3.C9H21NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-6(12)4-11(5-7(2)13)9(10)8(3)14;1-7(11)4-10(5-8(2)12)6-9(3)13/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);6-8,10,12-14H,4-5H2,1-3H3;7-9,11-13H,4-6H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NHJUTUFTRIVBHP-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 721.49110202 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H71N3O9S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 722.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CC(CN(CC(C)O)CC(C)O)O.CC(CN(CC(C)O)C(=N)C(C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.CC(CN(CC(C)O)CC(C)O)O.CC(CN(CC(C)O)C(=N)C(C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 215 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 721.49110202 49 6 0 6 0 0 0 0 3 4