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

C26H27Cl2K2N7O7S2 — CID 18335411

IUPACdipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)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)cnn1-c1c(Cl)cccc1Cl.[K+].[K+]
InChIInChI=1S/C26H29Cl2N7O7S2.2K/c1-18(36)31-24-15-20(34(11-2-4-13-43(37,38)39)12-3-5-14-44(40,41)42)9-10-23(24)32-33-26-19(16-29)17-30-35(26)25-21(27)7-6-8-22(25)28;;/h6-10,15,17H,2-5,11-14H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b33-32+;;
InChIKeyQYGRSJNTSWNXGN-BZAYTVMESA-L
MW762.78 g/mol
LogP-1.11
Rot. Bonds15

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

dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate (PubChem CID 18335411) has the molecular formula C26H27Cl2K2N7O7S2 and a molecular weight of 762.78 g/mol. Its IUPAC name is dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate.

Molecular Properties

Compound Namedipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
PubChem CID18335411
Molecular FormulaC26H27Cl2K2N7O7S2
Molecular Weight762.78 g/mol
Exact Mass761.01
IUPAC Namedipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)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)cnn1-c1c(Cl)cccc1Cl.[K+].[K+]
InChIInChI=1S/C26H29Cl2N7O7S2.2K/c1-18(36)31-24-15-20(34(11-2-4-13-43(37,38)39)12-3-5-14-44(40,41)42)9-10-23(24)32-33-26-19(16-29)17-30-35(26)25-21(27)7-6-8-22(25)28;;/h6-10,15,17H,2-5,11-14H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b33-32+;;
InChIKeyQYGRSJNTSWNXGN-BZAYTVMESA-L
XLogP-1.11
TPSA213.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.78
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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-[[4-cyano-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The IUPAC name of dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate (CID 18335411) is dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate.
What is the SMILES notation for dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The canonical SMILES for dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)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)cnn1-c1c(Cl)cccc1Cl.[K+].[K+].
What is the InChIKey of dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
The InChIKey is QYGRSJNTSWNXGN-BZAYTVMESA-L. The full InChI is InChI=1S/C26H29Cl2N7O7S2.2K/c1-18(36)31-24-15-20(34(11-2-4-13-43(37,38)39)12-3-5-14-44(40,41)42)9-10-23(24)32-33-26-19(16-29)17-30-35(26)25-21(27)7-6-8-22(25)28;;/h6-10,15,17H,2-5,11-14H2,1H3,(H,31,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b33-32+;;.
What are the key properties of dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate?
dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate has a molecular weight of 762.78 g/mol, XLogP of -1.11, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[3-acetamido-4-[[4-cyano-1-(2,6-dichlorophenyl)pyrazol-5-yl]diazenyl]-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate is sourced from PubChem (CID 18335411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).