6093299 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 16 16 11 11 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 1 7 -1 10 -1 1 1 1 1 2 2 2 2 5 5 6 13 13 13 14 15 15 15 16 16 17 17 17 18 19 20 20 21 22 23 23 24 25 25 26 27 27 28 29 30 31 31 31 32 32 32 7 8 9 18 10 11 12 24 22 32 29 14 20 39 19 16 19 25 23 27 18 21 31 26 29 21 22 33 26 24 34 28 28 35 36 30 37 38 30 40 41 42 43 44 45 46 1 2 2 1 1 2 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 14 -1 13 19 29 15 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 5.4285 2.866 2 4.5452 3.7312 8.1282 5.4169 4.4285 6.4284 2 2.366 3.366 5.4747 6.3465 5.4641 5.4641 6.3118 5.44 6.358 5.4632 6.3233 4.5914 4.5981 3.732 4.5981 4.5799 6.358 3.732 7.2641 7.2641 7.172 2.8595 6.8638 4.5981 4.5981 4.0394 6.3509 3.1951 4.9414 7.7998 6.8558 7.7053 7.4882 2.5557 2.319 3.1632 -3.7672 3.7571 5.2571 -5.2571 -0.7474 1.7329 -4.7671 -3.7556 -3.7788 4.2571 2.8911 4.6231 0.2325 0.7225 2.2571 3.2571 -2.2773 -2.7673 1.7224 -0.7674 -1.2774 -1.2574 3.7571 3.2571 1.7571 -2.2573 3.7917 2.2571 2.2363 3.2779 -2.7873 -1.2373 -0.9736 4.3771 1.1371 -2.561 4.4117 1.9471 0.5487 3.59 -3.3206 -3.1035 -2.254 -0.6968 -1.5411 -1.7778 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 17 18 20 20 22 23 24 25 16 25 23 18 21 26 21 22 26 24 28 28 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 906 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3C30600000000000000000000000000000000000306080000000000000814000001E04180000000C0C81D80232C780620402A803A4724070D20C40202200188819276CD80E26B284B59B81302064D81108E98798C8808EB00400C4001410006008018800282000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonato-phenyl)hydrazono]-6-oxo-naphthalene-2-sulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)hydrazinylidene]-6-oxo-2-naphthalenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(5<I>E</I>)-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)hydrazinylidene]-6-oxonaphthalene-2-sulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)hydrazinylidene]-6-oxonaphthalene-2-sulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonato-phenyl)hydrazinylidene]-6-oxidanylidene-naphthalene-2-sulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(5E)-6-keto-5-[(2-methoxy-5-methyl-4-sulfonato-phenyl)hydrazono]naphthalene-2-sulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-18+;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 POXPUHKJGLHZEM-VIPPSAFOSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.99869632 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H14N2Na2O8S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-].[Na+].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)N/N=C/2\C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 182 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.99869632 32 0 0 0 1 1 0 0 3 -1