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

C17H21ClN6O7S2 — CID 135565071

IUPACdiazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(/N=N/c2c(C)[nH]n(-c3cccc(S(=O)(=O)[O-])c3)c2=O)cc1Cl.[NH4+].[NH4+]
InChIInChI=1S/C17H15ClN4O7S2.2H3N/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;;/h3-8,21H,1-2H3,(H,24,25,26)(H,27,28,29);2*1H3/b20-19+;;
InChIKeyHGOQGLDPHKBQNH-LLIZZRELSA-N
MW520.98 g/mol
LogP3.41
Rot. Bonds5

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

diazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate (PubChem CID 135565071) has the molecular formula C17H21ClN6O7S2 and a molecular weight of 520.98 g/mol. Its IUPAC name is diazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namediazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate
PubChem CID135565071
Molecular FormulaC17H21ClN6O7S2
Molecular Weight520.98 g/mol
Exact Mass520.06
IUPAC Namediazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(/N=N/c2c(C)[nH]n(-c3cccc(S(=O)(=O)[O-])c3)c2=O)cc1Cl.[NH4+].[NH4+]
InChIInChI=1S/C17H15ClN4O7S2.2H3N/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;;/h3-8,21H,1-2H3,(H,24,25,26)(H,27,28,29);2*1H3/b20-19+;;
InChIKeyHGOQGLDPHKBQNH-LLIZZRELSA-N
XLogP3.41
TPSA249.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.98
LogP ≤ 53.41
H-Bond Donors ≤ 53
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 diazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The IUPAC name of diazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate (CID 135565071) is diazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate.
What is the SMILES notation for diazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The canonical SMILES for diazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(/N=N/c2c(C)[nH]n(-c3cccc(S(=O)(=O)[O-])c3)c2=O)cc1Cl.[NH4+].[NH4+].
What is the InChIKey of diazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate?
The InChIKey is HGOQGLDPHKBQNH-LLIZZRELSA-N. The full InChI is InChI=1S/C17H15ClN4O7S2.2H3N/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;;/h3-8,21H,1-2H3,(H,24,25,26)(H,27,28,29);2*1H3/b20-19+;;.
What are the key properties of diazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate?
diazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate has a molecular weight of 520.98 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;4-chloro-5-methyl-2-[[5-methyl-3-oxo-2-(3-sulfonatophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonate is sourced from PubChem (CID 135565071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).