6092637 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 16 16 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 8 -1 13 -1 14 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 6 19 19 19 20 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 32 33 34 35 36 39 39 40 40 41 42 43 43 43 44 44 45 46 47 47 48 48 49 49 50 50 51 52 53 53 54 54 55 56 57 57 57 58 58 58 7 9 10 29 8 11 12 30 13 15 16 41 14 17 18 42 37 38 21 47 71 22 48 72 31 32 35 73 74 36 75 76 27 35 37 28 36 38 33 39 34 40 31 33 32 34 37 38 59 60 45 46 41 61 42 62 45 46 44 51 53 52 54 63 64 49 55 50 56 51 57 52 58 65 66 55 67 56 68 69 70 77 78 79 80 81 82 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 21 -1 19 31 37 29 2 1 22 -1 20 32 38 30 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 14.5462 5.02 19.4424 2.868 15.9123 7.252 14.0462 4.1539 15.4123 13.6802 4.52 5.886 20.3065 2 19.9457 18.939 3.3646 2.3713 13.3142 7.252 14.1802 7.252 17.6607 6.4078 16.7783 5.52 16.7783 4.6539 15.0462 5.52 15.0462 6.386 15.9123 4.6539 17.6722 5.536 15.9123 6.386 17.6722 3.7439 18.5783 3.7359 10.7161 9.8501 18.5783 4.638 12.4482 8.118 11.5821 8.118 10.7161 8.984 11.5821 9.8501 12.4482 8.984 11.5821 7.252 15.9123 4.117 17.6651 3.2106 19.114 4.6404 10.1792 8.984 11.5821 10.387 12.9851 8.984 13.0042 6.942 18.194 17.1202 6.4149 6.9411 12.2021 11.5821 10.9621 7.562 6.7151 6.942 4.9565 -0.5435 4.6146 -4.9546 1.5905 -3.4095 5.8226 -1.0435 5.4565 4.4566 0.3226 -0.0435 5.118 -5.4513 3.7506 5.4787 -5.8226 -4.0867 3.0905 -0.4095 2.5905 -1.4095 1.5559 -4.941 3.0905 -3.4095 4.0905 -2.9095 4.0905 -1.4095 3.0905 -1.9095 4.5905 -1.9095 2.5558 -4.451 2.5905 -2.9095 4.6252 -3.4164 4.1113 -4.458 1.5905 1.0905 3.0697 -4.9788 2.5905 0.0905 3.0905 1.0905 2.5905 1.5905 1.0905 0.0905 1.5905 -0.4095 4.0905 1.5905 5.2105 -1.5995 5.2451 -3.1002 2.7576 -5.5988 2.9005 2.2105 0.4705 -0.2195 1.2805 -1.0295 3.6274 0.1274 1.2397 1.2521 -5.5609 -4.6248 4.0905 4.7105 4.0905 2.1274 1.9005 1.0536 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 25 25 26 26 27 28 35 36 39 40 41 42 43 43 44 44 47 47 48 48 49 50 53 54 27 35 28 36 39 40 45 46 41 42 45 46 51 53 52 54 49 55 50 56 51 52 55 56 -4 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07FBC007000000000000000000000000000000000003060C1820000000000815400001E04180000000C0C81D80032C180620002A803A4724070D204402402001888192064D808203A80959180218460980008C9471888C08E980002C0201200003000058040240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonato-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hydrazono]-4-oxo-naphthalene-2,7-disulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonato-2-naphthalenylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>Z</I>)-5-amino-3-[[4-[4-[(2<I>Z</I>)-2-(8-amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3Z)-5-azanyl-3-[[4-[4-[(2Z)-2-(8-azanyl-1-oxidanylidene-3,6-disulfonato-naphthalen-2-ylidene)hydrazinyl]-3-methyl-phenyl]-2-methyl-phenyl]hydrazinylidene]-4-oxidanylidene-naphthalene-2,7-disulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3Z)-5-amino-3-[[4-[4-[(N'Z)-N'-(8-amino-1-keto-3,6-disulfonato-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hydrazono]-4-keto-naphthalene-2,7-disulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/p-4/b39-31+,40-32+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RUAZVLYSJWBVRB-UTKMUYHOSA-J Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 868.02333415 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C34H24N6O14S4-4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 868.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C(=CC4=C(C3=O)C(=CC(=C4)S(=O)(=O)[O-])N)S(=O)(=O)[O-])C)NN=C5C(=CC6=C(C5=O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N/N=C\3/C(=O)C4=C(C=C3S(=O)(=O)[O-])C=C(C=C4N)S(=O)(=O)[O-])C)N/N=C\5/C(=O)C6=C(C=C5S(=O)(=O)[O-])C=C(C=C6N)S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 397 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 868.02333415 58 0 0 0 2 2 0 0 1 -1