disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid

C18H34Na2O11S — CID 158627519

IUPACdisodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=S(=O)([O-])O.[CH2-]CCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C12H25.C6H8O7.2Na.H2O4S/c1-3-5-7-9-11-12-10-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2,3)4/h1,3-12H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;(H2,1,2,3,4)/q-1;;2*+1;/p-1
InChIKeyAJRJUYRZFJTDLA-UHFFFAOYSA-M
MW504.51 g/mol
LogP-3.49
Rot. Bonds14

About disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid

disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 158627519) has the molecular formula C18H34Na2O11S and a molecular weight of 504.51 g/mol. Its IUPAC name is disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namedisodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID158627519
Molecular FormulaC18H34Na2O11S
Molecular Weight504.51 g/mol
Exact Mass504.16
IUPAC Namedisodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=S(=O)([O-])O.[CH2-]CCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C12H25.C6H8O7.2Na.H2O4S/c1-3-5-7-9-11-12-10-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2,3)4/h1,3-12H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;(H2,1,2,3,4)/q-1;;2*+1;/p-1
InChIKeyAJRJUYRZFJTDLA-UHFFFAOYSA-M
XLogP-3.49
TPSA209.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 5-3.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 158620853
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
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dipotassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetracosan-1-ol
CID 175149291
bis(2-hydroxypropane-1,2,3-tricarboxylic acid);sulfuric acid
CID 157056934
N,N-dimethylhexadecan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 88686314
sodium;dodecane;ethene;sulfuric acid
CID 158930988
sodium;sulfurothioic O-acid;tetradecane
CID 174431751
potassium;hexadecane;sulfuric acid
CID 159048192

Frequently Asked Questions

What is the IUPAC name of disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 158627519) is disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=S(=O)([O-])O.[CH2-]CCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is AJRJUYRZFJTDLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25.C6H8O7.2Na.H2O4S/c1-3-5-7-9-11-12-10-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10;;;1-5(2,3)4/h1,3-12H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;(H2,1,2,3,4)/q-1;;2*+1;/p-1.
What are the key properties of disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid?
disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 504.51 g/mol, XLogP of -3.49, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dodecane;hydrogen sulfate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 158627519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).