sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate

C15H34NaO10P — CID 175201146

IUPACsodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCOP(=O)([O-])O.OC(O)(O)C(O)(O)O.[Na+]
InChIInChI=1S/C13H29O4P.C2H6O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;3-1(4,5)2(6,7)8;/h2-13H2,1H3,(H2,14,15,16);3-8H;/q;;+1/p-1
InChIKeyOEQVUNGHHREISF-UHFFFAOYSA-M
MW428.39 g/mol
LogP-2.97
Rot. Bonds14

About sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate

sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate (PubChem CID 175201146) has the molecular formula C15H34NaO10P and a molecular weight of 428.39 g/mol. Its IUPAC name is sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate.

Molecular Properties

Compound Namesodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate
PubChem CID175201146
Molecular FormulaC15H34NaO10P
Molecular Weight428.39 g/mol
Exact Mass428.18
IUPAC Namesodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCOP(=O)([O-])O.OC(O)(O)C(O)(O)O.[Na+]
InChIInChI=1S/C13H29O4P.C2H6O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;3-1(4,5)2(6,7)8;/h2-13H2,1H3,(H2,14,15,16);3-8H;/q;;+1/p-1
InChIKeyOEQVUNGHHREISF-UHFFFAOYSA-M
XLogP-2.97
TPSA190.97 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.39
LogP ≤ 5-2.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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sodium;dihydrogen phosphate;heptyl dihydrogen phosphate
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bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate
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hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
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calcium;sodium;pentadecyl phosphate
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dipotassium;octyl phosphate
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Frequently Asked Questions

What is the IUPAC name of sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate?
The IUPAC name of sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate (CID 175201146) is sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate.
What is the SMILES notation for sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate?
The canonical SMILES for sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate is CCCCCCCCCCCCCOP(=O)([O-])O.OC(O)(O)C(O)(O)O.[Na+].
What is the InChIKey of sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate?
The InChIKey is OEQVUNGHHREISF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H29O4P.C2H6O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;3-1(4,5)2(6,7)8;/h2-13H2,1H3,(H2,14,15,16);3-8H;/q;;+1/p-1.
What are the key properties of sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate?
sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate has a molecular weight of 428.39 g/mol, XLogP of -2.97, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate is sourced from PubChem (CID 175201146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).