9570136 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 16 16 11 11 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 1 1 1 1 1 1 1 1 1 1 1 3 1 4 1 6 -1 9 -1 1 1 1 1 2 2 2 2 5 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 21 23 24 25 25 26 26 27 27 28 28 29 29 30 6 7 8 17 9 10 11 23 20 18 34 35 14 22 25 36 16 18 20 19 21 19 22 24 31 22 23 32 24 33 26 27 28 37 29 38 30 39 30 40 41 1 2 2 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 13 -1 14 22 17 20 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 4.5981 9.8602 3.732 11.5923 6.3301 3.732 5.0981 4.0981 10.7243 10.3636 9.3569 8.0785 4.5981 4.5981 7.1962 7.1962 5.4641 8.0901 6.3301 6.3301 8.0901 5.4641 8.9962 8.9962 3.732 2.866 3.732 2 2.866 2 6.3301 8.0829 9.5319 8.6118 7.538 5.135 2.866 4.269 1.4631 2.866 1.4631 1.75 1.7742 3.25 1.7808 -1.25 2.25 2.616 0.884 2.2775 0.9101 2.6382 -1.2846 -0.25 -1.25 0.25 1.25 1.25 -0.2847 1.75 -0.25 1.7847 0.25 1.2708 0.2292 -1.75 -1.25 -2.75 -1.75 -3.25 -2.75 2.37 2.4046 -0.0829 -1.6008 -1.5884 -1.56 -0.63 -3.06 -1.44 -3.87 -3.06 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 18 21 23 25 25 26 27 28 29 16 18 21 24 23 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 867 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 2 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 00000371C07B3830600000000000000000000000000000000000306080000000000000814000001E04180000000C0C81D80030C180620002A803A4724070D204402402001888192064D808203A80959180218460980008C9471888808E900000C0201200002000018040240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(3E)-5-amino-4-oxo-3-(phenylhydrazono)naphthalene-2,7-disulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(3E)-5-amino-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(3<I>E</I>)-5-amino-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(3E)-5-amino-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(3E)-5-azanyl-4-oxidanylidene-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;(3E)-5-amino-4-keto-3-(phenylhydrazono)naphthalene-2,7-disulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13N3O7S2.2Na/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10;;/h1-8,18H,17H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b19-15-;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HZYOIDDAGQUYLF-AXHWYJOWSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.98338061 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H11N3Na2O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)NN=C2C(=CC3=C(C2=O)C(=CC(=C3)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)N/N=C\2/C(=CC3=C(C2=O)C(=CC(=C3)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 199 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.98338061 30 0 0 0 1 1 0 0 3 -1