dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate

C32H38K2N8O7S2 — CID 21351167

IUPACdipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(C)cccc1C#N.[K+].[K+]
InChIInChI=1S/C32H40N8O7S2.2K/c1-22-11-10-12-24(20-33)29(22)40-31(26(21-34)30(38-40)32(3,4)5)37-36-27-14-13-25(19-28(27)35-23(2)41)39(15-6-8-17-48(42,43)44)16-7-9-18-49(45,46)47;;/h10-14,19H,6-9,15-18H2,1-5H3,(H,35,41)(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b37-36+;;
InChIKeyIERIWJFUOMCQKQ-XYGSCRSOSA-L
MW789.03 g/mol
LogP-0.94
Rot. Bonds15

About dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate

dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate (PubChem CID 21351167) has the molecular formula C32H38K2N8O7S2 and a molecular weight of 789.03 g/mol. Its IUPAC name is dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate.

Molecular Properties

Compound Namedipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
PubChem CID21351167
Molecular FormulaC32H38K2N8O7S2
Molecular Weight789.03 g/mol
Exact Mass788.16
IUPAC Namedipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(C)cccc1C#N.[K+].[K+]
InChIInChI=1S/C32H40N8O7S2.2K/c1-22-11-10-12-24(20-33)29(22)40-31(26(21-34)30(38-40)32(3,4)5)37-36-27-14-13-25(19-28(27)35-23(2)41)39(15-6-8-17-48(42,43)44)16-7-9-18-49(45,46)47;;/h10-14,19H,6-9,15-18H2,1-5H3,(H,35,41)(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b37-36+;;
InChIKeyIERIWJFUOMCQKQ-XYGSCRSOSA-L
XLogP-0.94
TPSA236.86 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.03
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The IUPAC name of dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate (CID 21351167) is dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate.
What is the SMILES notation for dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The canonical SMILES for dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate is CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(C)cccc1C#N.[K+].[K+].
What is the InChIKey of dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The InChIKey is IERIWJFUOMCQKQ-XYGSCRSOSA-L. The full InChI is InChI=1S/C32H40N8O7S2.2K/c1-22-11-10-12-24(20-33)29(22)40-31(26(21-34)30(38-40)32(3,4)5)37-36-27-14-13-25(19-28(27)35-23(2)41)39(15-6-8-17-48(42,43)44)16-7-9-18-49(45,46)47;;/h10-14,19H,6-9,15-18H2,1-5H3,(H,35,41)(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b37-36+;;.
What are the key properties of dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate has a molecular weight of 789.03 g/mol, XLogP of -0.94, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2-cyano-6-methylphenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate is sourced from PubChem (CID 21351167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).