[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate

C14H32NO6P — CID 172699955

IUPAC[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate
SMILESCCCCCCC(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)CO
InChIInChI=1S/C14H32NO6P/c1-5-6-7-8-9-14(10-15(2,3)4)21-22(18,19)20-12-13(17)11-16/h13-14,16-17H,5-12H2,1-4H3/t13-,14?/m1/s1
InChIKeyCVEUMFIXNQKMJF-KWCCSABGSA-N
MW341.39 g/mol
LogP0.89
Rot. Bonds13

About [(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate

[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate (PubChem CID 172699955) has the molecular formula C14H32NO6P and a molecular weight of 341.39 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate
PubChem CID172699955
Molecular FormulaC14H32NO6P
Molecular Weight341.39 g/mol
Exact Mass341.20
IUPAC Name[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate
SMILESCCCCCCC(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)CO
InChIInChI=1S/C14H32NO6P/c1-5-6-7-8-9-14(10-15(2,3)4)21-22(18,19)20-12-13(17)11-16/h13-14,16-17H,5-12H2,1-4H3/t13-,14?/m1/s1
InChIKeyCVEUMFIXNQKMJF-KWCCSABGSA-N
XLogP0.89
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)propan-2-yl phosphate
CID 172836659
1-hydroxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374475
trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
[(2R)-2,3-dihydroxypropyl] [3-heptyl-4,5-dioxo-3-propyl-1-(trimethylazaniumyl)docosan-2-yl] phosphate
CID 172801617
1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
CID 172844309
tridecan-3-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 46191184
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[(2R)-2,3-dihydroxypropyl] [3,11-dioxo-1-(trimethylazaniumyl)undecan-2-yl] phosphate
CID 172861182
2,3-dihydroxypropyl dihydrogen phosphate;pentadecane-1,2-diol
CID 88646758
1-carbamoyloxyoctadecan-2-yl 2-(trimethylazaniumyl)ethyl phosphate
CID 13374452

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate (CID 172699955) is [(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate is CCCCCCC(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate?
The InChIKey is CVEUMFIXNQKMJF-KWCCSABGSA-N. The full InChI is InChI=1S/C14H32NO6P/c1-5-6-7-8-9-14(10-15(2,3)4)21-22(18,19)20-12-13(17)11-16/h13-14,16-17H,5-12H2,1-4H3/t13-,14?/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate?
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate has a molecular weight of 341.39 g/mol, XLogP of 0.89, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate is sourced from PubChem (CID 172699955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).