40138 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 17 8 8 8 8 8 8 8 7 7 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 9 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 23 23 17 47 18 48 19 49 20 50 21 51 22 23 52 11 12 14 15 16 22 43 13 24 25 17 26 27 16 28 29 30 31 32 33 34 35 36 37 38 39 19 20 40 21 41 22 42 23 44 45 46 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 18 3 19 20 40 1 1 19 4 18 21 41 1 1 20 5 22 18 42 2 1 21 6 19 23 44 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 6.3491 12.6613 4.001 3.135 4.8671 2.269 5.7331 0.5369 10.0632 6.5991 9.1972 10.9292 8.3312 10.5632 9.5632 7.4651 11.7953 4.001 3.135 4.8671 2.269 5.7331 1.403 8.7987 9.5957 11.3278 10.5307 8.7297 7.9326 10.0263 10.8732 11.1002 10.1002 9.2532 9.0263 7.0666 7.8637 11.3967 12.1938 4.538 3.672 4.3301 6.5991 2.8059 1.8015 1.0044 13.1982 3.4641 2.5981 5.404 1.732 0 0 4.81 2.81 5.31 5.31 2.81 2.81 3.81 4.31 4.31 3.81 4.81 4.31 3.444 5.176 3.81 4.31 3.81 4.31 4.31 3.81 3.81 4.31 3.335 3.335 5.285 5.285 4.785 4.785 3.134 2.907 3.754 5.486 5.713 4.866 3.335 3.335 3.835 3.835 3.5 4.62 4.62 4.93 3.5 4.785 4.785 4.5 2.5 5.62 5.62 2.5 4.12 5 5 5 6 18 19 20 21 3 4 5 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 328 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 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800040000000000000000000000000000000000000000000000000000000000001E00100800000814E18006020003C0020008000110100200000000000000008148000003101600C000044000073600910001FA7C064000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]ammonium;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexyl]amino]propyl]ammonium;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl-dimethyl-[3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]azanium;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]azanium;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoyl]amino]propyl]azanium;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyethyl-dimethyl-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]ammonium;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H28N2O7.ClH/c1-15(2,6-7-16)5-3-4-14-13(22)12(21)11(20)10(19)9(18)8-17;/h9-12,16-21H,3-8H2,1-2H3;1H/t9-,10-,11+,12-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FVEWVVDBRQZLSJ-QTWKXRMISA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.1663290 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H29ClN2O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.83 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCO.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+](C)(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCO.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 151 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 360.1663290 23 4 4 0 0 0 0 0 2 -1