6321418 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 14 -1 17 -1 20 -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 25 26 26 27 27 28 28 29 29 29 30 30 31 31 31 32 32 33 34 35 36 37 38 39 40 41 42 43 43 44 44 45 46 47 48 49 49 49 50 50 51 51 52 52 53 53 54 54 55 56 57 57 58 58 59 60 61 61 61 62 62 62 11 12 13 33 14 15 16 34 17 18 19 37 20 21 22 38 41 42 35 71 72 36 73 74 27 45 28 46 51 79 52 80 30 33 43 35 41 32 34 44 36 42 39 40 37 38 39 40 63 64 45 46 47 65 48 66 47 48 67 68 50 55 57 56 58 53 59 54 60 55 61 56 62 69 70 59 75 60 76 77 78 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 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 27 45 41 47 1 1 26 -1 28 46 48 42 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 5.4641 19.4371 3.732 21.1691 22.9012 4.5981 20.3031 2 7.2125 17.6887 5.4641 4.4641 6.4641 19.4371 20.4371 18.4371 2.866 3.232 4.232 22.0352 21.6691 20.6691 5.4641 19.4371 8.9942 15.907 9.8622 15.9108 6.3301 6.3301 18.5711 18.5711 5.4641 19.4371 5.4641 19.4371 4.5981 20.3031 4.5981 20.3031 7.2241 17.6771 7.2241 17.6771 8.1301 16.7711 8.1301 16.7711 12.4544 13.3185 10.7263 15.0467 10.7224 15.0506 11.5865 14.1865 12.4583 13.3147 11.5942 14.1788 9.8545 15.9185 4.0611 20.84 7.2169 17.6843 8.6659 16.2353 11.5841 14.1889 6.001 4.9272 18.9002 19.974 12.9964 12.7766 11.5966 14.1764 9.8646 16.4489 9.5465 9.3163 10.1624 16.2265 16.4567 15.6106 5.0375 -5.0375 2.0375 -2.0375 -2.0375 6.5375 -6.5375 2.0375 1.0029 -1.0029 6.0375 5.0375 5.0375 -6.0375 -5.0375 -5.0375 1.5375 2.9035 1.1715 -1.5375 -2.9035 -1.1715 1.0375 -1.0375 2.0133 -2.0133 2.51 -1.0134 3.5375 2.5375 -3.5375 -2.5375 4.0375 -4.0375 2.0375 -2.0375 2.5375 -2.5375 3.5375 -3.5375 2.0028 -2.0028 4.0722 -4.0722 2.5167 -2.5167 3.5583 -3.5583 1 0.4967 2.0067 -0.51 1.0067 0.49 0.5033 0.9933 2 -0.5033 2.5033 -1.0067 0.51 0.9866 3.8475 -3.8475 4.6921 -4.6921 3.8704 -3.8704 -0.1167 1.6133 0.7275 0.7275 -0.7275 -0.7275 2.3079 -0.8113 3.1233 -1.6267 3.13 -0.7054 1.0481 0.2021 -0.0281 0.4485 1.2946 1.5248 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 31 31 32 33 34 35 36 37 38 49 49 50 50 51 51 52 52 53 54 57 58 30 33 35 32 34 36 39 40 37 38 39 40 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 2000 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 00000371E07FBC307000000000000000000000000000000000003060C1820000000000815400001E04180000000C0C81D80032C180620002A803A4724070D2044024020018881D3064D808203A80959180218060980008C9471888C08E980402C04016010030080580802C0200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5,7-disulfonato-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hydrazono]-5-oxo-naphthalene-1,3-disulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5,7-disulfonato-2-naphthalenylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(6<I>E</I>)-4-amino-6-[[4-[4-[(2<I>Z</I>)-2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(6E)-4-azanyl-6-[[4-[4-[(2Z)-2-(8-azanyl-1-oxidanylidene-5,7-disulfonato-naphthalen-2-ylidene)hydrazinyl]-3-methyl-phenyl]-2-methyl-phenyl]hydrazinylidene]-5-oxidanylidene-naphthalene-1,3-disulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetrasodium;(6E)-4-amino-6-[[4-[4-[(N'Z)-N'-(8-amino-1-keto-5,7-disulfonato-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hydrazono]-5-keto-naphthalene-1,3-disulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)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/b39-23-,40-24+;;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KBNIFDASRCWYGC-KUDYKLHASA-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(=C(C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])N)C)NN=C5C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)[O-])S(=O)(=O)[O-])N.[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=CC4=C(C3=O)C(=C(C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])N)C)N/N=C/5\C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)[O-])S(=O)(=O)[O-])N.[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 -1