44135688 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 16 16 11 11 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 6 -1 9 -1 1 1 1 1 2 2 2 2 5 12 12 12 13 14 14 15 15 15 16 17 17 18 18 19 20 20 20 21 21 22 23 25 26 26 27 27 28 28 28 29 29 29 30 30 31 6 7 8 16 9 10 11 19 24 13 14 35 21 16 17 18 19 26 22 23 28 24 27 25 22 23 29 24 25 32 33 34 30 36 31 37 38 39 40 41 42 43 31 44 45 1 2 2 1 1 2 2 1 2 1 1 1 2 1 2 1 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 2 1 1 13 -1 12 21 24 25 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 3.732 8.0622 2.866 7.1962 8.0622 3.732 2.732 4.732 8.0622 7.0622 9.0622 5.4641 6.3301 4.5981 8.9282 3.732 4.5981 8.9282 8.0622 2.866 7.1962 2.866 3.732 8.0622 7.1962 9.8222 9.8222 5.4641 2 10.7282 10.7282 2.3291 3.732 6.6592 5.4641 9.815 9.815 5.7741 6.001 5.1541 2.31 1.4631 1.69 11.2639 11.2639 0 -1.5 -1.5 -3 2.5 -1 0 -0 -2.5 -1.5 -1.5 1 1.5 1.5 -0 1 2.5 1 -0.5 2.5 1 1.5 3 1.5 -0 -0.5347 1.5347 3 3 -0.0208 1.0208 1.19 3.62 -0.31 0.38 -1.1546 2.1546 2.4631 3.31 3.5369 3.5369 3.31 2.4631 -0.3329 1.3329 1 8 8 8 8 8 8 8 8 8 8 8 8 13 14 14 15 15 16 17 18 20 20 26 27 30 21 16 17 18 26 22 23 27 22 23 30 31 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 902 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 00000371C07B3830600000000000000000000000000000000000306080000000000000814000001E04180000000C0C81D80032C180620002A803A4724070D2044024000018881D3044D808203280959180210060880008C9871888C08E88000280001201001000050000240200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazono]-4-oxo-naphthalene-1-sulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;3-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinylidene]-4-oxo-1-naphthalenesulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;3-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinylidene]-4-oxonaphthalene-1-sulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;3-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinylidene]-4-oxonaphthalene-1-sulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazinylidene]-4-oxidanylidene-naphthalene-1-sulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 disodium;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazono]-4-keto-naphthalene-1-sulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(16(8-10)29(25,26)27)20-19-14-9-15(28(22,23)24)12-5-3-4-6-13(12)18(14)21;;/h3-9,20H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DMAUVYGQRYAMBL-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.00378170 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H14N2Na2O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C(=C1)S(=O)(=O)[O-])NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])C.[Na+].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C(=C1)S(=O)(=O)[O-])NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])C.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 173 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.00378170 31 0 0 0 1 0 1 0 3 -1