pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate

C32H18Li5N19O12S3 — CID 59601282

IUPACpentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate
SMILES[C-]#[N+]c1cnn(-c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c1/N=N/c1c(C)nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(S(=O)(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C32H23N19O12S3.5Li/c1-13-23(42-44-27-16(10-33)11-37-48(27)17-4-15(29(52)53)5-20(7-17)65(56,57)58)25(34)50(46-13)30-39-31(41-32(54)40-30)51-26(35)24(14(2)47-51)43-45-28-22(36-3)12-38-49(28)18-6-19(64-63-62-55)9-21(8-18)66(59,60)61;;;;;/h4-9,11-12,55H,34-35H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61)(H,39,40,41,54);;;;;/q;5*+1/p-5/b44-42+,45-43+;;;;;
InChIKeyZOVMAICWNNZTSB-WAFLLRSRSA-I
MW991.52 g/mol
LogP-14.86
Rot. Bonds14

About pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate

pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate (PubChem CID 59601282) has the molecular formula C32H18Li5N19O12S3 and a molecular weight of 991.52 g/mol. Its IUPAC name is pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate.

Molecular Properties

Compound Namepentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate
PubChem CID59601282
Molecular FormulaC32H18Li5N19O12S3
Molecular Weight991.52 g/mol
Exact Mass991.13
IUPAC Namepentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate
SMILES[C-]#[N+]c1cnn(-c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c1/N=N/c1c(C)nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(S(=O)(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C32H23N19O12S3.5Li/c1-13-23(42-44-27-16(10-33)11-37-48(27)17-4-15(29(52)53)5-20(7-17)65(56,57)58)25(34)50(46-13)30-39-31(41-32(54)40-30)51-26(35)24(14(2)47-51)43-45-28-22(36-3)12-38-49(28)18-6-19(64-63-62-55)9-21(8-18)66(59,60)61;;;;;/h4-9,11-12,55H,34-35H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61)(H,39,40,41,54);;;;;/q;5*+1/p-5/b44-42+,45-43+;;;;;
InChIKeyZOVMAICWNNZTSB-WAFLLRSRSA-I
XLogP-14.86
TPSA458.69 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.52
LogP ≤ 5-14.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate?
The IUPAC name of pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate (CID 59601282) is pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate.
What is the SMILES notation for pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate?
The canonical SMILES for pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate is [C-]#[N+]c1cnn(-c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c1/N=N/c1c(C)nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(S(=O)(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate?
The InChIKey is ZOVMAICWNNZTSB-WAFLLRSRSA-I. The full InChI is InChI=1S/C32H23N19O12S3.5Li/c1-13-23(42-44-27-16(10-33)11-37-48(27)17-4-15(29(52)53)5-20(7-17)65(56,57)58)25(34)50(46-13)30-39-31(41-32(54)40-30)51-26(35)24(14(2)47-51)43-45-28-22(36-3)12-38-49(28)18-6-19(64-63-62-55)9-21(8-18)66(59,60)61;;;;;/h4-9,11-12,55H,34-35H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61)(H,39,40,41,54);;;;;/q;5*+1/p-5/b44-42+,45-43+;;;;;.
What are the key properties of pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate?
pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate has a molecular weight of 991.52 g/mol, XLogP of -14.86, 14 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for pentalithium;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-(3-oxidoperoxysulfanyl-5-sulfonatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-sulfonatobenzoate is sourced from PubChem (CID 59601282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).