9562061 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 83 84 85 86 16 16 16 16 11 11 11 11 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 5 1 6 1 7 1 8 1 11 -1 12 -1 17 -1 18 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 9 10 23 23 23 24 24 24 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 36 37 38 39 40 43 43 44 44 45 46 47 47 47 48 48 49 50 51 51 52 52 53 53 54 54 55 56 57 57 58 58 59 60 61 61 61 62 62 62 11 13 14 33 12 15 16 34 17 19 20 45 18 21 22 46 41 42 25 51 75 26 52 76 35 36 39 77 78 40 79 80 31 39 41 32 40 42 37 43 38 44 35 37 36 38 41 42 63 64 49 50 45 65 46 66 49 50 48 55 57 56 58 67 68 53 59 54 60 55 61 56 62 69 70 59 71 60 72 73 74 81 82 83 84 85 86 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 25 -1 23 35 41 33 2 1 26 -1 24 36 42 34 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 83 84 85 86 5.0238 14.5501 2.8718 19.4462 14.5501 21.1783 2 3.2918 7.2558 15.9161 4.1578 14.0501 4.5238 5.8898 15.4161 13.6841 2.0038 20.3103 3.3685 2.3751 19.9496 18.9429 7.2558 13.318 7.2558 14.1841 6.4116 17.6645 5.5238 16.7821 4.6578 16.7821 5.5238 15.0501 6.3898 15.0501 4.6578 15.9161 5.5399 17.6761 6.3898 15.9161 3.7478 17.6761 3.7398 18.5821 9.8539 10.72 4.6418 18.5821 8.1219 12.452 8.1219 11.586 8.9879 10.72 9.8539 11.586 8.9879 12.452 7.2558 11.586 4.1208 15.9161 3.2145 17.6689 4.6442 19.1179 8.9879 10.183 10.3909 11.586 8.9879 12.9889 6.9458 13.008 6.4188 6.9449 18.1978 17.124 7.5658 6.7189 6.9458 12.206 11.586 10.966 -0.6621 4.8379 -5.0733 4.496 6.5699 4.5027 -6.5699 -0.6621 -3.5282 1.4718 -1.1621 5.7039 0.2039 -0.1621 5.3379 4.3379 -5.5699 4.9993 -5.9412 -4.2053 3.6319 5.3601 -0.5282 2.9718 -1.5282 2.4718 -5.0596 1.4372 -3.5282 2.9718 -3.0282 3.9718 -1.5282 3.9718 -2.0282 2.9718 -2.0282 4.4718 -4.5697 2.4372 -3.0282 2.4718 -3.535 4.5065 -4.5766 3.9926 0.9718 1.4718 -5.0974 2.951 -0.0282 2.4718 0.9718 2.9718 1.4718 2.4718 -0.0282 0.9718 -0.5282 1.4718 1.4718 3.9718 -1.7182 5.0918 -3.2188 5.1265 -5.7174 2.639 2.0918 2.7818 -0.3382 0.3518 -1.1482 1.1618 0.0088 3.5088 -5.6796 -4.7434 1.1211 1.1335 2.0088 1.7818 0.9349 3.9718 4.5918 3.9718 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 29 29 30 30 31 32 39 40 43 44 45 46 47 47 48 48 51 51 52 52 53 54 57 58 31 39 32 40 43 44 49 50 45 46 49 50 55 57 56 58 53 59 54 60 55 56 59 60 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FBC307000000000000000000000000000000000003060C1820000000000815400001E04180000000C0C81D80032C180620002A803A4724070D204402402001888192064D808203A80959180218460980008C9471888C08E980002C0201200003000058040240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(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 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H28N6O14S4.4Na/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);;;;/q;4*+1/p-4/b39-31+,40-32+;;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WMYVHJWZUUEZNE-ARWFNKCKSA-J Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 959.9824113 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H24N6Na4O14S4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 960.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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-].[Na+].[Na+].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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-].[Na+].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 397 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 959.9824113 62 0 0 0 2 2 0 0 5 300