sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid

C6H12NNaO11S — CID 173041463

IUPACsodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESN.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C6H8O7.H3N.Na.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3;;(H2,1,2,3,4)/q;;+1;/p-1
InChIKeyOVJWUXTXOHDSEW-UHFFFAOYSA-M
MW329.22 g/mol
LogP-5.08
Rot. Bonds5

About sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid

sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 173041463) has the molecular formula C6H12NNaO11S and a molecular weight of 329.22 g/mol. Its IUPAC name is sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namesodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID173041463
Molecular FormulaC6H12NNaO11S
Molecular Weight329.22 g/mol
Exact Mass329.00
IUPAC Namesodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESN.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C6H8O7.H3N.Na.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3;;(H2,1,2,3,4)/q;;+1;/p-1
InChIKeyOVJWUXTXOHDSEW-UHFFFAOYSA-M
XLogP-5.08
TPSA244.56 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.22
LogP ≤ 5-5.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

potassium;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158620853
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid
CID 157056934
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid;zinc
CID 174551942
sodium;azane;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173264516
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;trihydrate
CID 175162796
disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158627519
aluminum;3-carboxy-3,5-dihydroxy-5-oxopentanoate;sulfate
CID 88670919
CID 173238603
CID 173238603
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173006501
trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 173025138

Frequently Asked Questions

What is the IUPAC name of sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 173041463) is sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid is N.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=S(=O)([O-])O.[Na+].
What is the InChIKey of sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is OVJWUXTXOHDSEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O7.H3N.Na.H2O4S/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2,3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3;;(H2,1,2,3,4)/q;;+1;/p-1.
What are the key properties of sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid?
sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 329.22 g/mol, XLogP of -5.08, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 173041463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).