tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate

C26H22F2K3N7O8S — CID 18335439

IUPACtripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate
SMILESCC(=O)Nc1cc(N(CCCC(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(F)cc(S(=O)(=O)[O-])cc1F.[K+].[K+].[K+]
InChIInChI=1S/C26H25F2N7O8S.3K/c1-15(36)31-22-10-17(34(8-2-4-23(37)38)9-3-5-24(39)40)6-7-21(22)32-33-26-16(13-29)14-30-35(26)25-19(27)11-18(12-20(25)28)44(41,42)43;;;/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,31,36)(H,37,38)(H,39,40)(H,41,42,43);;;/q;3*+1/p-3/b33-32+;;;
InChIKeyHGJUODYGBHAQPD-KGMXHPFTSA-K
MW747.86 g/mol
LogP-7.82
Rot. Bonds14

About tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate

tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate (PubChem CID 18335439) has the molecular formula C26H22F2K3N7O8S and a molecular weight of 747.86 g/mol. Its IUPAC name is tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate.

Molecular Properties

Compound Nametripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate
PubChem CID18335439
Molecular FormulaC26H22F2K3N7O8S
Molecular Weight747.86 g/mol
Exact Mass747.01
IUPAC Nametripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate
SMILESCC(=O)Nc1cc(N(CCCC(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(F)cc(S(=O)(=O)[O-])cc1F.[K+].[K+].[K+]
InChIInChI=1S/C26H25F2N7O8S.3K/c1-15(36)31-22-10-17(34(8-2-4-23(37)38)9-3-5-24(39)40)6-7-21(22)32-33-26-16(13-29)14-30-35(26)25-19(27)11-18(12-20(25)28)44(41,42)43;;;/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,31,36)(H,37,38)(H,39,40)(H,41,42,43);;;/q;3*+1/p-3/b33-32+;;;
InChIKeyHGJUODYGBHAQPD-KGMXHPFTSA-K
XLogP-7.82
TPSA236.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.86
LogP ≤ 5-7.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate?
The IUPAC name of tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate (CID 18335439) is tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate.
What is the SMILES notation for tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate?
The canonical SMILES for tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate is CC(=O)Nc1cc(N(CCCC(=O)[O-])CCCC(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(F)cc(S(=O)(=O)[O-])cc1F.[K+].[K+].[K+].
What is the InChIKey of tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate?
The InChIKey is HGJUODYGBHAQPD-KGMXHPFTSA-K. The full InChI is InChI=1S/C26H25F2N7O8S.3K/c1-15(36)31-22-10-17(34(8-2-4-23(37)38)9-3-5-24(39)40)6-7-21(22)32-33-26-16(13-29)14-30-35(26)25-19(27)11-18(12-20(25)28)44(41,42)43;;;/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,31,36)(H,37,38)(H,39,40)(H,41,42,43);;;/q;3*+1/p-3/b33-32+;;;.
What are the key properties of tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate?
tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate has a molecular weight of 747.86 g/mol, XLogP of -7.82, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;4-[3-acetamido-N-(3-carboxylatopropyl)-4-[[4-cyano-1-(2,6-difluoro-4-sulfonatophenyl)pyrazol-5-yl]diazenyl]anilino]butanoate is sourced from PubChem (CID 18335439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).