9570119 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 16 16 16 11 11 11 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 1 1 1 1 1 1 1 1 1 1 1 4 1 5 1 6 1 8 -1 11 -1 14 -1 1 1 1 1 2 2 2 2 3 3 3 3 7 17 17 17 18 19 19 19 20 20 21 22 23 23 23 24 24 25 25 26 27 28 29 30 30 31 32 32 33 34 35 35 36 36 37 37 38 8 9 10 21 11 12 13 25 14 15 16 29 31 18 28 45 22 20 21 22 26 30 27 31 24 28 35 29 36 26 27 39 40 32 34 33 41 33 34 42 43 44 37 46 38 47 38 48 49 1 2 2 1 1 2 2 1 1 2 2 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 18 -1 17 22 19 31 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 4.5981 2.866 7.1604 3.732 2 6.2771 8.1282 4.5981 3.5981 5.5981 2 3.366 2.366 7.1488 6.1605 8.1604 7.2067 6.3465 5.4641 5.4641 4.5981 6.358 8.0553 8.0437 3.732 4.5981 3.732 7.1951 7.172 6.358 7.2641 6.3233 7.2641 6.3118 8.9553 8.9314 9.8554 9.8434 4.5981 3.1951 6.3509 5.79 7.7998 5.7713 7.7472 8.9553 8.9171 10.3947 10.3755 0.7671 3.7671 -3.7772 -0.7329 5.2671 -5.2671 1.743 -0.2329 0.7671 0.7671 4.2671 4.6331 2.9011 -4.7771 -3.7656 -3.7888 0.2225 0.7325 2.2671 3.2671 1.7671 1.7324 -1.2874 -2.2873 3.2671 3.7671 2.2671 -0.7774 -2.7773 3.8018 2.2463 -1.2674 3.2879 -2.2673 -0.7631 -2.8323 -1.2874 -2.329 4.3871 1.9571 4.4217 -0.9512 3.6 -2.5711 0.5263 -0.1431 -3.4521 -0.9815 -2.6472 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 19 20 21 23 23 23 24 24 25 25 28 29 32 35 36 37 20 21 26 27 24 28 35 29 36 26 27 32 34 34 37 38 38 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3C306000000000000000000000000000000000003060C1000000000000C15400001E04180000000C0C81D80030C1C0620002A803A4724070D204402002001888192064D808203280959180200060980008C9871888808E900400C04016000020080180802C0000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 trisodium;(8Z)-7-oxo-8-[(4-sulfonato-1-naphthyl)hydrazono]naphthalene-1,3-disulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 trisodium;(8Z)-7-oxo-8-[(4-sulfonato-1-naphthalenyl)hydrazinylidene]naphthalene-1,3-disulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 trisodium;(8<I>Z</I>)-7-oxo-8-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1,3-disulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 trisodium;(8Z)-7-oxo-8-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1,3-disulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 trisodium;(8Z)-7-oxidanylidene-8-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1,3-disulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 trisodium;(8Z)-7-keto-8-[(4-sulfonato-1-naphthyl)hydrazono]naphthalene-1,3-disulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-20+;;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IVNZBWNBYXERPK-DZGBHZPSSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.92689092 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H11N2Na3O10S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 604.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=C3C(=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C/3\C(=O)C=CC4=C3C(=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 238 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.92689092 38 0 0 0 1 1 0 0 4 -1