disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate

C17H17N3Na2O8 — CID 135414247

IUPACdisodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate
SMILESO.O.O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc([O-])c(C(=O)O)c2)cc1.[Na+].[Na+]
InChIInChI=1S/C17H15N3O6.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2/b20-19+;;;;
InChIKeyXDCNKOBSQURQOZ-MVIJUDHYSA-L
MW437.32 g/mol
LogP-6.90
Rot. Bonds7

About disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate

disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate (PubChem CID 135414247) has the molecular formula C17H17N3Na2O8 and a molecular weight of 437.32 g/mol. Its IUPAC name is disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate.

Molecular Properties

Compound Namedisodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate
PubChem CID135414247
Molecular FormulaC17H17N3Na2O8
Molecular Weight437.32 g/mol
Exact Mass437.08
IUPAC Namedisodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate
SMILESO.O.O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc([O-])c(C(=O)O)c2)cc1.[Na+].[Na+]
InChIInChI=1S/C17H15N3O6.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2/b20-19+;;;;
InChIKeyXDCNKOBSQURQOZ-MVIJUDHYSA-L
XLogP-6.90
TPSA217.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 5-6.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate?
The IUPAC name of disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate (CID 135414247) is disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate.
What is the SMILES notation for disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate?
The canonical SMILES for disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate is O.O.O=C([O-])CCNC(=O)c1ccc(/N=N/c2ccc([O-])c(C(=O)O)c2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate?
The InChIKey is XDCNKOBSQURQOZ-MVIJUDHYSA-L. The full InChI is InChI=1S/C17H15N3O6.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2/b20-19+;;;;.
What are the key properties of disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate?
disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate has a molecular weight of 437.32 g/mol, XLogP of -6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]benzoyl]amino]propanoate;dihydrate is sourced from PubChem (CID 135414247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).