tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate

C23H22K3N7O10S3 — CID 59944747

IUPACtripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
SMILESCC(=O)Nc1cc(N(C)CCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(C)nn1-c1cc(S(=O)(=O)[O-])ccc1SOO[O-].[K+].[K+].[K+]
InChIInChI=1S/C23H25N7O10S3.3K/c1-14-18(13-24)23(30(28-14)21-12-17(43(36,37)38)6-8-22(21)41-40-39-32)27-26-19-7-5-16(11-20(19)25-15(2)31)29(3)9-4-10-42(33,34)35;;;/h5-8,11-12,32H,4,9-10H2,1-3H3,(H,25,31)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/b27-26+;;;
InChIKeyXZCAEHBJGVJRPD-DTBIJOOYSA-K
MW769.96 g/mol
LogP-7.06
Rot. Bonds13

About tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate

tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 59944747) has the molecular formula C23H22K3N7O10S3 and a molecular weight of 769.96 g/mol. Its IUPAC name is tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

Compound Nametripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
PubChem CID59944747
Molecular FormulaC23H22K3N7O10S3
Molecular Weight769.96 g/mol
Exact Mass768.95
IUPAC Nametripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate
SMILESCC(=O)Nc1cc(N(C)CCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(C)nn1-c1cc(S(=O)(=O)[O-])ccc1SOO[O-].[K+].[K+].[K+]
InChIInChI=1S/C23H25N7O10S3.3K/c1-14-18(13-24)23(30(28-14)21-12-17(43(36,37)38)6-8-22(21)41-40-39-32)27-26-19-7-5-16(11-20(19)25-15(2)31)29(3)9-4-10-42(33,34)35;;;/h5-8,11-12,32H,4,9-10H2,1-3H3,(H,25,31)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/b27-26+;;;
InChIKeyXZCAEHBJGVJRPD-DTBIJOOYSA-K
XLogP-7.06
TPSA254.59 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.96
LogP ≤ 5-7.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate (CID 59944747) is tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is CC(=O)Nc1cc(N(C)CCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(C)nn1-c1cc(S(=O)(=O)[O-])ccc1SOO[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is XZCAEHBJGVJRPD-DTBIJOOYSA-K. The full InChI is InChI=1S/C23H25N7O10S3.3K/c1-14-18(13-24)23(30(28-14)21-12-17(43(36,37)38)6-8-22(21)41-40-39-32)27-26-19-7-5-16(11-20(19)25-15(2)31)29(3)9-4-10-42(33,34)35;;;/h5-8,11-12,32H,4,9-10H2,1-3H3,(H,25,31)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/b27-26+;;;.
What are the key properties of tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate?
tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 769.96 g/mol, XLogP of -7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;3-[5-[[2-acetamido-4-[methyl(3-sulfonatopropyl)amino]phenyl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 59944747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).