117833 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 16 11 11 8 8 8 8 8 8 8 8 7 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 1 3 1 7 -1 10 -1 1 1 1 1 4 4 5 6 10 11 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 22 22 22 23 23 24 24 24 25 25 26 26 26 28 28 7 8 9 24 25 27 21 27 29 29 21 22 46 14 15 30 31 16 32 33 17 34 35 18 36 37 19 38 39 20 40 41 21 42 43 23 44 45 25 47 48 28 49 26 29 50 53 54 27 51 52 55 56 1 2 2 1 1 1 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 24 1 26 29 50 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 9.7942 11.5263 6.3301 8.0622 7.1962 7.1962 10.6603 10.2942 9.2942 7.1962 8.0622 6.3301 4.5981 3.732 4.5981 3.732 5.4641 2.866 5.4641 2.866 6.3301 7.1962 2 8.9282 7.1962 8.9282 8.0622 2 8.0622 4.8101 5.2087 3.52 3.1215 4.386 3.9875 3.9441 4.3426 5.6762 6.0747 2.654 2.2554 5.252 4.8535 3.0781 3.4766 5.7932 7.4082 7.8067 1.4631 8.9282 9.1403 9.5388 6.9841 6.5856 1.4631 2.5369 6.25 6.25 6.25 3.25 -0.25 4.75 6.75 5.384 7.116 5.75 7.25 1.25 -2.75 -3.25 -1.75 -4.25 -1.25 -4.75 -0.25 -5.75 0.25 1.75 -6.25 5.75 2.75 4.75 4.25 -7.25 6.25 -3.3326 -2.6423 -2.6674 -3.3577 -1.1674 -1.8577 -4.8326 -4.1423 -1.8326 -1.1423 -4.1674 -4.8577 0.3326 -0.3577 -6.3326 -5.6423 1.56 1.1674 1.8577 -5.94 6.37 4.1674 4.8577 3.3326 2.6423 -7.56 -7.56 3 24 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 563 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3C30400000000000000000000000000000000000000000000000000000000000001E04100000000800E5C006800802C00402880021D218704000002000000800810800080200120081000700000496009000015B88808000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-oxo-2-sulfonato-4-[2-(undec-10-enoylamino)ethoxy]butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-oxo-4-[2-(1-oxoundec-10-enylamino)ethoxy]-2-sulfonatobutanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-oxo-2-sulfonato-4-[2-(undec-10-enoylamino)ethoxy]butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-oxo-2-sulfonato-4-[2-(undec-10-enoylamino)ethoxy]butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-oxidanylidene-2-sulfonato-4-[2-(undec-10-enoylamino)ethoxy]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;4-keto-2-sulfonato-4-[2-(undec-10-enoylamino)ethoxy]butyrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H29NO8S.2Na/c1-2-3-4-5-6-7-8-9-10-15(19)18-11-12-26-16(20)13-14(17(21)22)27(23,24)25;;/h2,14H,1,3-13H2,(H,18,19)(H,21,22)(H,23,24,25);;/q;2*+1/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UJANBUQPBCDVSB-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.12527656 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H27NNa2O8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCCCCCCCCC(=O)NCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCCCCCCCCC(=O)NCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 161 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.12527656 29 1 0 1 0 0 0 0 3 -1