56016 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 53 53 53 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 1 1 1 1 1 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 3 4 4 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 23 25 28 28 28 29 29 29 30 30 31 31 32 32 32 33 33 34 34 35 35 35 19 20 24 17 49 23 35 25 30 60 31 61 26 27 33 62 34 63 16 18 25 26 28 47 27 29 48 17 36 37 23 38 19 20 21 22 24 27 24 26 39 40 32 30 41 42 31 43 44 33 45 34 46 50 51 52 53 54 55 56 57 58 59 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 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 17 4 16 23 38 3 1 30 7 28 33 45 3 1 31 8 29 34 46 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 4.269 7.7331 6.001 6.001 7.7331 4.269 7.7331 4.269 8.5991 3.403 9.4651 2.5369 6.001 7.7331 4.269 6.8671 6.8671 6.001 5.135 6.8671 5.135 6.8671 7.7331 6.001 5.135 7.7331 4.269 8.5991 3.403 8.5991 3.403 5.135 9.4651 2.5369 8.5991 7.0791 7.4776 6.3301 7.9451 8.3437 9.2097 8.8112 3.1909 2.7924 8.5991 3.403 7.1962 4.8059 6.001 5.755 5.135 4.515 10.0757 9.6772 2.3249 1.9264 8.9091 9.136 8.2891 7.7331 4.269 10.0021 2 0.905 0.905 -2.095 3.905 4.905 1.905 -4.095 -4.095 -0.595 -0.595 -5.095 -5.095 1.905 -2.095 -2.095 2.405 3.405 0.905 0.405 0.405 -0.595 -0.595 3.905 -1.095 2.405 -1.095 -1.095 -2.595 -2.595 -3.595 -3.595 3.405 -4.095 -4.095 5.405 1.8224 2.5127 3.095 3.3224 4.0127 -2.7027 -2.0124 -2.0124 -2.7027 -4.215 -4.215 -2.405 -2.405 4.525 3.405 4.025 3.405 -4.2027 -3.5124 -3.5124 -4.2027 4.8681 5.715 5.9419 -4.715 -4.715 -5.405 -5.405 3 8 8 8 8 8 8 3 3 17 18 18 19 20 21 22 30 31 4 19 20 21 22 24 24 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 668 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C00000300000000000000000000000000000000300000000000000000010000001E00300800000C1CE3980602C083C006008802055050008200002500000088810844C80B3032C09491846108629600DBC9071C8B408E00000240000000000000048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[acetyl-(2-hydroxy-3-methoxy-propyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-benzene-1,3-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-<I>N</I>,3-<I>N</I>-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[acetyl-(2-hydroxy-3-methoxypropyl)amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N1,N3-bis[2,3-bis(oxidanyl)propyl]-5-[ethanoyl-(3-methoxy-2-oxidanyl-propyl)amino]-2,4,6-tris(iodanyl)benzene-1,3-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[acetyl-(2-hydroxy-3-methoxy-propyl)amino]-N,N'-diglyceryl-2,4,6-triiodo-isophthalamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IUNJANQVIJDFTQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 834.8960 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H28I3N3O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 835.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N(CC(COC)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N(CC(COC)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 189 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 834.8960 35 3 0 3 0 0 0 0 1 -1