125132 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 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 14 40 15 41 16 42 17 43 18 44 19 45 9 12 26 10 13 27 14 15 16 17 18 19 12 13 20 21 22 23 24 25 28 29 30 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 9.4651 11.1972 9.4651 2.5369 4.269 4.269 8.5991 5.135 9.4651 4.269 6.8671 7.7331 6.001 9.9651 10.3312 8.9651 3.403 3.769 4.769 7.2656 6.4685 7.3346 8.1316 5.6025 6.3996 8.5991 5.135 10.4401 10.4401 9.9326 10.7297 8.4902 8.4902 3.0044 3.8015 3.294 3.294 5.2439 5.2439 9.7751 11.7341 9.1551 2 3.959 4.579 1.732 -0 -1.732 0 1.732 -1.732 0.5 0.5 -0 0 0.5 0 0 0.866 -0.5 -0.866 -0.5 0.866 -0.866 0.9749 0.9749 -0.4749 -0.4749 -0.4749 -0.4749 1.12 1.12 0.4675 1.2646 -0.9749 -0.9749 -0.4675 -1.2646 -0.9749 -0.9749 1.2646 0.4675 -1.2646 -0.4675 2.269 -0.31 -2.269 -0.31 2.269 -2.269 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 183 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800000000000000000000000000000000000000000000000000000000000000001E00100800000C88E18006000002C002000000000000000000000000000000800800000210000040000440000110009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(hydroxymethyl)-2-[3-[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]propylamino]propane-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[3-[(2-hydroxy-1,1-dimethylol-ethyl)amino]propylamino]-2-methylol-propane-1,3-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HHKZCCWKTZRCCL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.17908655 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H26N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CNC(CO)(CO)CO)CNC(CO)(CO)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CNC(CO)(CO)CO)CNC(CO)(CO)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.17908655 19 0 0 0 0 0 0 0 1 -1