35740 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 53 53 53 53 53 53 8 8 8 8 8 8 8 8 8 8 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 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 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 19 20 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 31 31 32 32 33 34 35 36 37 37 38 38 39 39 40 40 33 34 35 36 41 42 21 23 22 24 25 27 26 28 29 30 43 69 44 70 43 44 29 31 65 30 32 66 21 29 45 46 22 30 47 48 49 50 51 52 25 53 54 26 55 56 57 58 59 60 28 61 62 63 64 33 35 34 36 37 38 39 40 41 43 42 44 41 67 42 68 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 2 1 2 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 14.1244 2.866 10.6603 6.3301 12.3923 4.5981 10.6603 6.3301 8.9282 8.0622 10.6603 6.3301 14.1244 2.866 14.9904 2 12.3923 4.5981 11.5263 5.4641 10.6603 6.3301 9.7942 7.1962 9.7942 7.1962 8.9282 8.0622 11.5263 5.4641 12.3923 4.5981 13.2583 3.732 11.5263 5.4641 13.2583 3.732 11.5263 5.4641 12.3923 4.5981 14.1244 2.866 11.7383 12.1369 5.252 4.8535 10.4482 10.0497 6.5422 6.9407 9.5822 9.1836 7.4082 7.8067 10.0063 10.4048 6.9841 6.5856 9.1403 9.5388 7.8501 7.4516 12.9292 4.0611 10.9893 6.001 14.6613 2.3291 7.25 -7.25 7.25 -7.25 10.25 -10.25 3.25 -3.25 1.25 -1.25 6.25 -6.25 10.25 -10.25 8.75 -8.75 6.25 -6.25 4.75 -4.75 4.25 -4.25 2.75 -2.75 1.75 -1.75 0.25 -0.25 5.75 -5.75 7.25 -7.25 7.75 -7.75 7.75 -7.75 8.75 -8.75 8.75 -8.75 9.25 -9.25 9.25 -9.25 4.1674 4.8577 -4.1674 -4.8577 4.8326 4.1423 -4.8326 -4.1423 3.3326 2.6423 -3.3326 -2.6423 1.1674 1.8577 -1.1674 -1.8577 -0.3326 0.3577 0.3326 -0.3577 5.94 -5.94 9.06 -9.06 10.56 -10.56 8 8 8 8 8 8 8 8 8 8 8 8 31 31 32 32 33 34 35 36 37 38 39 40 33 35 34 36 37 38 39 40 41 42 41 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 868 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 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C00000380000000000000000000000000000000306000000000000000014000001E00300800000C08A3980230C882C00600880225D25800820000250000008801004CC8092636C0949186710866F401CAD907BCC8208E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-anilino)-3-oxo-propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodoanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-1-oxopropyl]amino]-2,4,6-triiodobenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodoanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodoanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[2-[2-[2-[3-[[3-carboxy-2,4,6-tris(iodanyl)phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-tris(iodanyl)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-anilino)-3-keto-propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H26I6N2O10/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WWVAPFRKZMUPHZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1287.5856 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H26I6N2O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1287.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 170 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1287.5856 44 0 0 0 0 0 0 0 1 6