pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride

C80H82Cl9Li5N57Na3O25S — CID 157233022

About pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride

pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride (PubChem CID 157233022) has the molecular formula C80H82Cl9Li5N57Na3O25S and a molecular weight of 2696.73 g/mol. Its IUPAC name is pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride.

Molecular Properties

• Compound Name: pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride
• PubChem CID: 157233022
• Molecular Formula: C80H82Cl9Li5N57Na3O25S
• Molecular Weight: 2696.73 g/mol
• Exact Mass: 2691.43
• IUPAC Name: pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride
• SMILES: C.Cc1cc(N)n(-c2nc(-n3nc(C)cc3N)[nH]c(=O)n2)n1.Cc1cc(N)n(C2NC(O)NC(n3nc(C)cc3N)N2)n1.Cl.Cl.Cl.Cl.Clc1nc(Cl)nc(Cl)n1.N#Cc1cnn(-c2ccc(C(=O)O)c(C(=O)O)c2)c1N.NN.NNc1nc([O-])nc(NN)n1.O.O=CO[O-].O=S(=O)(O)ONO.[C-]#[N+]c1cnn(-c2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1/N=N/c1c(C)nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4ccc(C(=O)[O-])c([C-]=O)c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[O-]c1nc(Cl)nc(Cl)n1
• InChI: InChI=1S/C35H22N19O8.C12H8N4O4.C11H19N9O.C11H13N9O.C3Cl3N3.C3HCl2N3O.C3H7N7O.CH2O3.CH4.4ClH.5Li.H4N2.H3NO5S.3Na.H2O/c1-14-24(45-47-28-17(10-36)11-40-51(28)18-4-6-20(30(56)57)16(8-18)13-55)26(37)53(49-14)33-42-34(44-35(62)43-33)54-27(38)25(15(2)50-54)46-48-29-23(39-3)12-41-52(29)19-5-7-21(31(58)59)22(9-19)32(60)61;13-4-6-5-15-16(10(6)14)7-1-2-8(11(17)18)9(3-7)12(19)20;2*1-5-3-7(12)19(17-5)9-14-10(16-11(21)15-9)20-8(13)4-6(2)18-20;4-1-7-2(5)9-3(6)8-1;4-1-6-2(5)8-3(9)7-1;4-9-1-6-2(10-5)8-3(11)7-1;2-1-4-3;;;;;;;;;;;1-2;2-1-6-7(3,4)5;;;;/h4-9,11-12H,37-38H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,42,43,44,62);1-3,5H,14H2,(H,17,18)(H,19,20);3-4,9-11,14-16,21H,12-13H2,1-2H3;3-4H,12-13H2,1-2H3,(H,14,15,16,21);;(H,6,7,8,9);4-5H2,(H3,6,7,8,9,10,11);1,3H;1H4;4*1H;;;;;;1-2H2;1-2H,(H,3,4,5);;;;1H2/q-1;;;;;;;;;;;;;5*+1;;;3*+1;/p-7/b47-45+,48-46+
• InChIKey: JLNZROYLZLKTJX-FGCJSGEGSA-G
• XLogP: -29.07
• TPSA: 1299.64 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 76
• Rotatable Bonds: 24
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2696.73
LogP ≤ 5	-29.07
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	76

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride?

The IUPAC name of pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride (CID 157233022) is pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride.

What is the SMILES notation for pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride?

The canonical SMILES for pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride is C.Cc1cc(N)n(-c2nc(-n3nc(C)cc3N)[nH]c(=O)n2)n1.Cc1cc(N)n(C2NC(O)NC(n3nc(C)cc3N)N2)n1.Cl.Cl.Cl.Cl.Clc1nc(Cl)nc(Cl)n1.N#Cc1cnn(-c2ccc(C(=O)O)c(C(=O)O)c2)c1N.NN.NNc1nc([O-])nc(NN)n1.O.O=CO[O-].O=S(=O)(O)ONO.[C-]#[N+]c1cnn(-c2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1/N=N/c1c(C)nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4ccc(C(=O)[O-])c([C-]=O)c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[O-]c1nc(Cl)nc(Cl)n1.

What is the InChIKey of pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride?

The InChIKey is JLNZROYLZLKTJX-FGCJSGEGSA-G. The full InChI is InChI=1S/C35H22N19O8.C12H8N4O4.C11H19N9O.C11H13N9O.C3Cl3N3.C3HCl2N3O.C3H7N7O.CH2O3.CH4.4ClH.5Li.H4N2.H3NO5S.3Na.H2O/c1-14-24(45-47-28-17(10-36)11-40-51(28)18-4-6-20(30(56)57)16(8-18)13-55)26(37)53(49-14)33-42-34(44-35(62)43-33)54-27(38)25(15(2)50-54)46-48-29-23(39-3)12-41-52(29)19-5-7-21(31(58)59)22(9-19)32(60)61;13-4-6-5-15-16(10(6)14)7-1-2-8(11(17)18)9(3-7)12(19)20;2*1-5-3-7(12)19(17-5)9-14-10(16-11(21)15-9)20-8(13)4-6(2)18-20;4-1-7-2(5)9-3(6)8-1;4-1-6-2(5)8-3(9)7-1;4-9-1-6-2(10-5)8-3(11)7-1;2-1-4-3;;;;;;;;;;;1-2;2-1-6-7(3,4)5;;;;/h4-9,11-12H,37-38H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,42,43,44,62);1-3,5H,14H2,(H,17,18)(H,19,20);3-4,9-11,14-16,21H,12-13H2,1-2H3;3-4H,12-13H2,1-2H3,(H,14,15,16,21);;(H,6,7,8,9);4-5H2,(H3,6,7,8,9,10,11);1,3H;1H4;4*1H;;;;;;1-2H2;1-2H,(H,3,4,5);;;;1H2/q-1;;;;;;;;;;;;;5*+1;;;3*+1;/p-7/b47-45+,48-46+;;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride?

pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride has a molecular weight of 2696.73 g/mol, XLogP of -29.07, 24 rotatable bonds, 23 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for pentalithium;trisodium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-[4-carboxylato-3-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]phthalate;4-(5-amino-4-cyanopyrazol-1-yl)phthalic acid;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1,3,5-triazinan-2-ol;4,6-bis(5-amino-3-methylpyrazol-1-yl)-1H-1,3,5-triazin-2-one;4,6-dichloro-1,3,5-triazin-2-olate;4,6-dihydrazinyl-1,3,5-triazin-2-olate;hydrazine;(hydroxyamino) hydrogen sulfate;methane;oxido formate;2,4,6-trichloro-1,3,5-triazine;hydrate;tetrahydrochloride is sourced from PubChem (CID 157233022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).