tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

C17H29ClN8O7S2+2 — CID 138395916

IUPACtetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
SMILESCC1=NN(c2cccc(S(=O)(=O)[O-])c2)C(=O)C1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C17H15ClN4O7S2.4H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;;;;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);4*1H3/p+2/b20-19+;;;;
InChIKeyURQPXZZLPPNVLK-MVIJUDHYSA-P
MW557.06 g/mol
LogP3.84
Rot. Bonds5

About tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate (PubChem CID 138395916) has the molecular formula C17H29ClN8O7S2+2 and a molecular weight of 557.06 g/mol. Its IUPAC name is tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Nametetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
PubChem CID138395916
Molecular FormulaC17H29ClN8O7S2+2
Molecular Weight557.06 g/mol
Exact Mass556.13
IUPAC Nametetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
SMILESCC1=NN(c2cccc(S(=O)(=O)[O-])c2)C(=O)C1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C17H15ClN4O7S2.4H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;;;;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);4*1H3/p+2/b20-19+;;;;
InChIKeyURQPXZZLPPNVLK-MVIJUDHYSA-P
XLogP3.84
TPSA317.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.06
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The IUPAC name of tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate (CID 138395916) is tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate.
What is the SMILES notation for tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The canonical SMILES for tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate is CC1=NN(c2cccc(S(=O)(=O)[O-])c2)C(=O)C1/N=N/c1cc(Cl)c(C)cc1S(=O)(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].
What is the InChIKey of tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The InChIKey is URQPXZZLPPNVLK-MVIJUDHYSA-P. The full InChI is InChI=1S/C17H15ClN4O7S2.4H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;;;;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);4*1H3/p+2/b20-19+;;;;.
What are the key properties of tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate?
tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate has a molecular weight of 557.06 g/mol, XLogP of 3.84, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraazanium;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 138395916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).