5359750 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 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 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 5 1 6 1 7 1 8 1 10 -1 13 -1 16 -1 20 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 9 19 23 23 23 24 24 24 25 26 26 27 28 28 28 29 29 30 31 32 32 33 34 36 36 36 37 37 38 39 40 40 41 41 42 43 44 44 45 45 46 47 48 49 49 49 50 50 51 51 52 52 53 53 54 55 10 11 12 30 13 14 15 32 16 17 18 43 20 21 22 53 35 48 31 48 60 25 39 61 34 27 42 50 29 30 33 31 35 37 38 33 34 56 35 39 40 41 38 57 58 44 42 45 43 59 46 47 46 62 47 63 64 65 49 66 67 68 51 52 54 69 55 70 54 55 71 72 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 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 25 -1 24 34 35 32 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 14.1407 11.0263 7.184 2.866 11.0263 14.9893 6.3238 2 12.3923 14.1291 15.1406 13.1408 10.5263 11.8923 10.1603 7.1879 6.1841 8.184 15.8726 2 3.366 2.366 14.1407 9.7942 10.6603 6.3301 6.3301 13.2583 13.2583 14.1523 14.1523 11.5263 12.3923 11.5263 12.3923 8.0622 15.0583 15.0583 8.9282 7.1962 8.0782 7.1962 7.1802 8.9282 6.2862 8.0622 6.2781 15.0009 14.9893 5.4641 5.4641 4.5981 3.732 4.5981 3.732 12.3923 15.5941 15.5941 8.6187 13.6002 9.4842 9.4651 5.7528 8.0622 5.74 14.3694 14.9822 15.6093 6.001 4.5981 4.5981 3.1951 3.7483 3.0797 3.783 -3.7863 4.8118 5.2582 5.2863 -5.2863 -0.2863 4.7482 3.7599 3.7367 3.9458 3.5797 2.5798 4.783 3.7868 3.7791 -0.3409 -4.2863 -4.6523 -2.9203 -0.3209 1.2137 0.7137 -0.7863 -1.7863 2.2137 1.2137 2.7484 0.679 2.2137 2.7137 1.2137 0.7137 1.2137 2.2345 1.1929 0.7137 0.7137 2.2552 -0.2863 2.783 -0.2863 1.2206 -0.7863 2.2622 -0.8309 -1.8308 -2.2863 -3.2863 -1.7863 -3.2863 -3.7863 -2.2863 3.3337 2.5466 0.8808 2.559 -0.6247 1.7506 -0.5963 0.9044 -1.4063 2.5701 -1.8236 -2.4508 -1.838 -3.5963 -1.1663 -4.4063 -1.9763 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 28 28 29 30 31 36 36 36 37 39 40 40 41 42 43 44 45 50 50 51 52 53 53 29 30 31 37 38 39 40 41 38 44 42 45 43 46 47 46 47 51 52 54 55 54 55 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1850 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BBC307000000000000000000000000000000000003060C1820000000000C15400001E04180000000C0C81D80032C1C2E20002AA03A5725070D204402502001888192064D808203AC09591842188609C00C8C9471888808E900480C00016000020090180002C0000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;(6Z)-4-acetamido-5-oxo-6-[[7-sulfonato-4-(4-sulfonatophenyl)azo-1-naphthyl]hydrazono]naphthalene-1,7-disulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;(6Z)-4-acetamido-5-oxo-6-[[7-sulfonato-4-(4-sulfonatophenyl)azo-1-naphthalenyl]hydrazinylidene]naphthalene-1,7-disulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;(6<I>Z</I>)-4-acetamido-5-oxo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-1,7-disulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;(6Z)-4-acetamido-5-oxo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-1,7-disulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;(6Z)-4-acetamido-5-oxidanylidene-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-1,7-disulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;(6Z)-4-acetamido-5-keto-6-[[7-sulfonato-4-(4-sulfonatophenyl)azo-1-naphthyl]hydrazono]naphthalene-1,7-disulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,32H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30?,33-27+;;;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AGKKBBSOKGLVTM-HZGWVLLFSA-J Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 866.9245621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H17N5Na4O14S4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 867.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(/C(=N\NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])/C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 358 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 866.9245621 55 0 0 0 1 1 0 0 5 -1