pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

C41H31K5N19O9+ — CID 59248213

IUPACpentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
SMILES[C-]#[N+]C1C=N[N+](c2cc(C(=O)[O-])cc(C(=O)[O-])c2)=C1/N=N/c1c(CC(C)C)nn(-c2nc([O-])nc(-n3nc(CC(C)C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)n2)c1N.[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C41H35N19O9.5K/c1-17(2)6-26-29(51-53-33-23(14-42)15-46-57(33)24-10-19(35(61)62)8-20(11-24)36(63)64)31(43)59(55-26)39-48-40(50-41(69)49-39)60-32(44)30(27(56-60)7-18(3)4)52-54-34-28(45-5)16-47-58(34)25-12-21(37(65)66)9-22(13-25)38(67)68;;;;;/h8-13,15-18,28,44H,6-7H2,1-4H3,(H7,43,46,48,49,50,53,55,61,62,63,64,65,66,67,68,69);;;;;/q;5*+1/p-4
InChIKeyOUCJXZOGGPTEGB-UHFFFAOYSA-J
MW1129.31 g/mol
LogP-16.06
Rot. Bonds15

About pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 59248213) has the molecular formula C41H31K5N19O9+ and a molecular weight of 1129.31 g/mol. Its IUPAC name is pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namepentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
PubChem CID59248213
Molecular FormulaC41H31K5N19O9+
Molecular Weight1129.31 g/mol
Exact Mass1128.07
IUPAC Namepentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
SMILES[C-]#[N+]C1C=N[N+](c2cc(C(=O)[O-])cc(C(=O)[O-])c2)=C1/N=N/c1c(CC(C)C)nn(-c2nc([O-])nc(-n3nc(CC(C)C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)n2)c1N.[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C41H35N19O9.5K/c1-17(2)6-26-29(51-53-33-23(14-42)15-46-57(33)24-10-19(35(61)62)8-20(11-24)36(63)64)31(43)59(55-26)39-48-40(50-41(69)49-39)60-32(44)30(27(56-60)7-18(3)4)52-54-34-28(45-5)16-47-58(34)25-12-21(37(65)66)9-22(13-25)38(67)68;;;;;/h8-13,15-18,28,44H,6-7H2,1-4H3,(H7,43,46,48,49,50,53,55,61,62,63,64,65,66,67,68,69);;;;;/q;5*+1/p-4
InChIKeyOUCJXZOGGPTEGB-UHFFFAOYSA-J
XLogP-16.06
TPSA420.71 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.31
LogP ≤ 5-16.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 59248213) is pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is [C-]#[N+]C1C=N[N+](c2cc(C(=O)[O-])cc(C(=O)[O-])c2)=C1/N=N/c1c(CC(C)C)nn(-c2nc([O-])nc(-n3nc(CC(C)C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)n2)c1N.[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is OUCJXZOGGPTEGB-UHFFFAOYSA-J. The full InChI is InChI=1S/C41H35N19O9.5K/c1-17(2)6-26-29(51-53-33-23(14-42)15-46-57(33)24-10-19(35(61)62)8-20(11-24)36(63)64)31(43)59(55-26)39-48-40(50-41(69)49-39)60-32(44)30(27(56-60)7-18(3)4)52-54-34-28(45-5)16-47-58(34)25-12-21(37(65)66)9-22(13-25)38(67)68;;;;;/h8-13,15-18,28,44H,6-7H2,1-4H3,(H7,43,46,48,49,50,53,55,61,62,63,64,65,66,67,68,69);;;;;/q;5*+1/p-4.
What are the key properties of pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?
pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 1129.31 g/mol, XLogP of -16.06, 15 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for pentapotassium;5-[5-[[5-amino-1-[4-[5-amino-4-[[2-(3,5-dicarboxylatophenyl)-4-isocyano-4H-pyrazol-2-ium-3-yl]diazenyl]-3-(2-methylpropyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-(2-methylpropyl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59248213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).