sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride

C17H16N3NaO6 — CID 173281834

IUPACsodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride
SMILESO=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[H-].[Na+]
InChIInChI=1S/C17H15N3O6.Na.H/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/q;+1;-1/b20-19+;;
InChIKeyATGHWTHNAWSHRU-LLIZZRELSA-N
MW381.32 g/mol
LogP-0.17
Rot. Bonds7

About sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride

sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride (PubChem CID 173281834) has the molecular formula C17H16N3NaO6 and a molecular weight of 381.32 g/mol. Its IUPAC name is sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride.

Molecular Properties

Compound Namesodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride
PubChem CID173281834
Molecular FormulaC17H16N3NaO6
Molecular Weight381.32 g/mol
Exact Mass381.09
IUPAC Namesodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride
SMILESO=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[H-].[Na+]
InChIInChI=1S/C17H15N3O6.Na.H/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/q;+1;-1/b20-19+;;
InChIKeyATGHWTHNAWSHRU-LLIZZRELSA-N
XLogP-0.17
TPSA148.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;5-[[3-(2-carboxylatoethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoate
CID 154824777
5-[[3-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-(disulfanyl)benzoic acid
CID 123486989
5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 177409080
5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135423090
sodium;hydride;2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoic acid
CID 173234784
CID 170854418
CID 170854418
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
3-[(4-hydroxy-3-methoxybenzoyl)amino]propanoic acid
CID 68549525
5-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136609205
5-[[4-[(4-amino-3-methylbenzoyl)amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 3022919
sodium 2-hydroxy-5-[[4-(1-hydroxyethylcarbamoyl)phenyl]diazenyl]benzoate
CID 135773251
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241

Frequently Asked Questions

What is the IUPAC name of sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride?
The IUPAC name of sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride (CID 173281834) is sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride.
What is the SMILES notation for sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride?
The canonical SMILES for sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride is O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[H-].[Na+].
What is the InChIKey of sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride?
The InChIKey is ATGHWTHNAWSHRU-LLIZZRELSA-N. The full InChI is InChI=1S/C17H15N3O6.Na.H/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23;;/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26);;/q;+1;-1/b20-19+;;.
What are the key properties of sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride?
sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride has a molecular weight of 381.32 g/mol, XLogP of -0.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride is sourced from PubChem (CID 173281834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).