trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate

C21H16Li3N15O4S — CID 91865697

IUPACtrilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate
SMILESCc1nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4ccc(S(=O)(=O)[O-])cn4)c3N)n2)c(N)c1/N=N/c1cc[c-]cn1.[Li+].[Li+].[Li+]
InChIInChI=1S/C21H18N15O4S.3Li/c1-10-15(31-29-13-5-3-4-8-24-13)17(22)35(33-10)19-26-20(28-21(37)27-19)36-18(23)16(11(2)34-36)32-30-14-7-6-12(9-25-14)41(38,39)40;;;/h3,5-9H,22-23H2,1-2H3,(H,38,39,40)(H,26,27,28,37);;;/q-1;3*+1/p-2/b31-29+,32-30+;;;
InChIKeyTVNWNXMSJQXTTP-NFSZIFMVSA-L
MW595.35 g/mol
LogP-7.57
Rot. Bonds7

About trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate

trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate (PubChem CID 91865697) has the molecular formula C21H16Li3N15O4S and a molecular weight of 595.35 g/mol. Its IUPAC name is trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate.

Molecular Properties

Compound Nametrilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate
PubChem CID91865697
Molecular FormulaC21H16Li3N15O4S
Molecular Weight595.35 g/mol
Exact Mass595.17
IUPAC Nametrilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate
SMILESCc1nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4ccc(S(=O)(=O)[O-])cn4)c3N)n2)c(N)c1/N=N/c1cc[c-]cn1.[Li+].[Li+].[Li+]
InChIInChI=1S/C21H18N15O4S.3Li/c1-10-15(31-29-13-5-3-4-8-24-13)17(22)35(33-10)19-26-20(28-21(37)27-19)36-18(23)16(11(2)34-36)32-30-14-7-6-12(9-25-14)41(38,39)40;;;/h3,5-9H,22-23H2,1-2H3,(H,38,39,40)(H,26,27,28,37);;;/q-1;3*+1/p-2/b31-29+,32-30+;;;
InChIKeyTVNWNXMSJQXTTP-NFSZIFMVSA-L
XLogP-7.57
TPSA281.83 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.35
LogP ≤ 5-7.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate?
The IUPAC name of trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate (CID 91865697) is trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate.
What is the SMILES notation for trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate?
The canonical SMILES for trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate is Cc1nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4ccc(S(=O)(=O)[O-])cn4)c3N)n2)c(N)c1/N=N/c1cc[c-]cn1.[Li+].[Li+].[Li+].
What is the InChIKey of trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate?
The InChIKey is TVNWNXMSJQXTTP-NFSZIFMVSA-L. The full InChI is InChI=1S/C21H18N15O4S.3Li/c1-10-15(31-29-13-5-3-4-8-24-13)17(22)35(33-10)19-26-20(28-21(37)27-19)36-18(23)16(11(2)34-36)32-30-14-7-6-12(9-25-14)41(38,39)40;;;/h3,5-9H,22-23H2,1-2H3,(H,38,39,40)(H,26,27,28,37);;;/q-1;3*+1/p-2/b31-29+,32-30+;;;.
What are the key properties of trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate?
trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate has a molecular weight of 595.35 g/mol, XLogP of -7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;6-[[5-amino-1-[4-[5-amino-3-methyl-4-(3H-pyridin-3-id-6-yldiazenyl)pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]pyridine-3-sulfonate is sourced from PubChem (CID 91865697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).