11024 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -1 7 -1 8 -1 11 1 12 1 13 1 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 11 11 12 12 12 12 13 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 27 27 28 28 29 29 29 30 30 30 31 31 31 26 74 27 75 28 76 29 81 32 32 33 34 33 34 14 17 18 19 15 20 21 22 16 23 24 25 26 35 36 27 37 38 28 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 30 31 32 33 77 78 34 79 80 1 1 1 1 1 1 1 1 1 2 1 1 2 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 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 10.539 4.001 10.539 9.4409 10.673 9.807 7.2089 6.9409 8.9409 6.9409 7.9409 1.403 7.9409 8.807 2.269 8.807 7.0749 7.4409 8.4409 0.5369 0.903 1.903 7.0749 7.4409 8.4409 9.673 3.135 9.673 8.9409 8.0749 8.4409 9.807 8.0749 7.4409 9.2055 8.4084 2.6675 1.8705 9.2055 8.4084 6.7649 6.538 7.3849 7.9779 7.1309 6.904 7.904 8.7509 8.9779 0.2269 0 0.8469 1.4399 0.593 0.366 1.366 2.213 2.4399 6.7649 6.538 7.3849 7.9779 7.1309 6.904 7.904 8.7509 8.9779 9.2745 10.0715 2.7365 3.5335 9.2745 10.0715 11.0759 4.538 11.0759 7.8629 7.4643 9.0235 8.3333 9.1309 7.635 7.172 12.4409 1.134 2 3.5 0 3.732 0 2 7.135 6.672 11.9409 7.635 7.172 12.4409 6.635 8.001 6.269 6.172 7.538 5.8059 11.4409 12.807 11.0749 7.135 6.672 11.9409 2 1.5 2.866 2.5 0.5 2.866 8.11 8.11 7.6469 7.6469 12.9159 12.9159 7.172 6.325 6.0981 8.311 8.538 7.691 5.959 5.732 6.579 6.7089 5.862 5.635 7.848 8.0749 7.228 5.4959 5.269 6.1159 11.9779 11.1309 10.904 13.117 13.3439 12.497 10.7649 10.538 11.3849 6.6601 6.6601 6.197 6.197 11.466 11.466 7.325 6.862 12.1309 2.0826 1.3923 3.0781 3.4766 0.597 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 257 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00000000000000000000000000000000000000000000000000000000000000001E00000800000C44E18006020803000200080000900802000000000000000001480000031016000000004000052000110000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl(trimethyl)ammonium;citrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl(trimethyl)ammonium;2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl(trimethyl)azanium;2-oxidanylpropane-1,2,3-tricarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl(trimethyl)ammonium;citrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H8O7.3C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3/q;3*+1/p-3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RPERJPYDELTDMR-UHFFFAOYSA-K Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 501.32614470 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H47N3O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 501.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 201 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 501.32614470 34 0 0 0 0 0 0 0 4 -1