(2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C27H58NO6P — CID 10301763

IUPAC(2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(C)(O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(2,29)26-34-35(30,31)33-24-22-28(3,4)5/h29H,6-26H2,1-5H3
InChIKeyBYIVEKWFLGJURD-UHFFFAOYSA-N
MW523.74 g/mol
LogP6.22
Rot. Bonds26

About (2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10301763) has the molecular formula C27H58NO6P and a molecular weight of 523.74 g/mol. Its IUPAC name is (2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10301763
Molecular FormulaC27H58NO6P
Molecular Weight523.74 g/mol
Exact Mass523.40
IUPAC Name(2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(C)(O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(2,29)26-34-35(30,31)33-24-22-28(3,4)5/h29H,6-26H2,1-5H3
InChIKeyBYIVEKWFLGJURD-UHFFFAOYSA-N
XLogP6.22
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 56.22
H-Bond Donors ≤ 51
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

3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate
CID 10557248
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[3-[(Z)-docos-13-enoyl]oxy-2-hydroxy-2-methylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11599633
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 10301763) is (2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOCC(C)(O)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BYIVEKWFLGJURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(2,29)26-34-35(30,31)33-24-22-28(3,4)5/h29H,6-26H2,1-5H3.
What are the key properties of (2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 523.74 g/mol, XLogP of 6.22, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10301763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).