3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol

C25H57NO4P+ — CID 145097586

IUPAC3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol
SMILESCCCCCCCCCCCCCCCC[NH+](C)CCCP(=O)(OCC)OCC.CO
InChIInChI=1S/C24H52NO3P.CH4O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(4)23-21-24-29(26,27-6-2)28-7-3;1-2/h5-24H2,1-4H3;2H,1H3/p+1
InChIKeyAPSWKZWQHFCUBP-UHFFFAOYSA-O
MW466.71 g/mol
LogP6.25
Rot. Bonds23

About 3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol

3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol (PubChem CID 145097586) has the molecular formula C25H57NO4P+ and a molecular weight of 466.71 g/mol. Its IUPAC name is 3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol.

Molecular Properties

Compound Name3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol
PubChem CID145097586
Molecular FormulaC25H57NO4P+
Molecular Weight466.71 g/mol
Exact Mass466.40
IUPAC Name3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol
SMILESCCCCCCCCCCCCCCCC[NH+](C)CCCP(=O)(OCC)OCC.CO
InChIInChI=1S/C24H52NO3P.CH4O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(4)23-21-24-29(26,27-6-2)28-7-3;1-2/h5-24H2,1-4H3;2H,1H3/p+1
InChIKeyAPSWKZWQHFCUBP-UHFFFAOYSA-O
XLogP6.25
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
8-diethoxyphosphoryloctan-1-ol
CID 10515886
heptyl-hexyl-methylazanium bromide
CID 139955900
methyl-octyl-pentylazanium bromide
CID 139956021
docosyl-methyl-tetradecylazanium chloride
CID 141288943
methyl-di(undecyl)azanium iodide
CID 139956406
amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium
CID 121391987
3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane
CID 145097741
1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid
CID 157333830
1-[ethoxy(methoxy)phosphoryl]butane
CID 86081258
1-dioctoxyphosphoryldecane
CID 141369437

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol?
The IUPAC name of 3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol (CID 145097586) is 3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol.
What is the SMILES notation for 3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol?
The canonical SMILES for 3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol is CCCCCCCCCCCCCCCC[NH+](C)CCCP(=O)(OCC)OCC.CO.
What is the InChIKey of 3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol?
The InChIKey is APSWKZWQHFCUBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H52NO3P.CH4O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(4)23-21-24-29(26,27-6-2)28-7-3;1-2/h5-24H2,1-4H3;2H,1H3/p+1.
What are the key properties of 3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol?
3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol has a molecular weight of 466.71 g/mol, XLogP of 6.25, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol is sourced from PubChem (CID 145097586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).