6324655 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 16 16 15 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 4 1 5 1 6 1 7 1 8 -1 11 -1 15 -1 19 -1 20 -1 23 1 1 1 1 1 2 2 2 2 3 3 3 3 14 15 16 17 18 22 22 22 23 24 25 25 26 26 26 27 27 28 29 30 30 31 32 32 33 34 34 36 36 36 38 38 39 39 40 40 42 42 42 43 8 9 10 28 11 12 13 29 14 19 20 21 39 23 23 41 43 24 31 48 35 37 37 40 27 29 30 28 32 33 34 31 44 33 35 45 46 35 47 37 38 39 41 43 49 50 41 42 51 52 53 54 1 2 2 1 1 2 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 2 1 2 2 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 24 -1 22 37 25 36 1 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 8.0622 9.8106 6.3301 10.6592 7.1962 7.1962 6.3301 8.0622 7.0622 9.0622 9.799 10.8105 8.8107 5.4641 12.4602 11.5884 2 2.866 7.1962 5.8301 6.8301 6.3301 11.5923 5.4641 3.732 8.9282 8.9282 8.0622 9.8222 8.0622 7.1962 9.8222 7.1962 10.7282 10.7282 4.5981 4.5981 3.732 5.4641 2.866 2.866 2 3.732 8.0622 9.815 6.6592 11.2639 6.3301 6.0747 5.6762 2.31 1.4631 1.69 4.269 3.116 -0.9186 -2.884 -2.4285 4.616 -4.384 -4.616 4.116 3.116 3.116 -1.9185 -0.9301 -0.907 -2.384 1.6435 3.1402 -1.384 -2.884 -3.384 -3.75 -2.018 0.116 2.1402 0.616 0.616 0.616 1.616 2.116 0.0814 0.116 0.616 2.1507 1.616 0.5952 1.6368 -0.884 0.116 -1.384 -1.384 0.116 -0.884 0.616 -2.384 -0.504 2.7706 1.926 0.2831 -0.504 -1.4916 -0.8014 1.153 0.926 0.0791 -2.694 8 8 8 8 8 8 8 8 8 8 8 26 26 26 27 27 28 29 30 31 32 34 27 29 30 28 32 33 34 31 33 35 35 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07BBC32600000000000000000000000000000000000306080000000000000C15000001E041C0020000C0CA1D80233C1C2724112A943AE72E7F0D204402002003088193064DA08243288919180300462980008C9071880800E880000C0201400001000018040280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;3-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)-2-pyridylidene]hydrazino]-7-nitro-naphthalene-1,5-disulfonate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;3-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)-2-pyridinylidene]hydrazinyl]-7-nitronaphthalene-1,5-disulfonate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;3-[(2<I>E</I>)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]-7-nitronaphthalene-1,5-disulfonate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;3-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]-7-nitronaphthalene-1,5-disulfonate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;3-[(2E)-2-[4-methanoyl-6-methyl-5-oxidanylidene-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]-7-nitro-naphthalene-1,5-disulfonate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 tetrasodium;3-[(N'E)-N'-[4-formyl-5-keto-6-methyl-3-(phosphatomethyl)-2-pyridylidene]hydrazino]-7-nitro-naphthalene-1,5-disulfonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H15N4O14PS2.4Na/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35;;;;/h2-6,20H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35);;;;/q;4*+1/p-4/b21-18+;;;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TXFLDKHOZFWVAC-VTRVKCHPSA-J Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 693.90415751 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H11N4Na4O14PS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC(=NNC2=CC3=C(C=C(C=C3S(=O)(=O)[O-])[N+](=O)[O-])C(=C2)S(=O)(=O)[O-])C(=C(C1=O)C=O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=N/C(=N/NC2=CC3=C(C=C(C=C3S(=O)(=O)[O-])[N+](=O)[O-])C(=C2)S(=O)(=O)[O-])/C(=C(C1=O)C=O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 320 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 693.90415751 43 0 0 0 1 1 0 0 5 -1