3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane

C27H61NO3P+ — CID 145097741

IUPAC3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane
SMILESCC.CCCCCCCCCCCCCCCC[N+](C)(C)CCCP(=O)(OCC)OCC
InChIInChI=1S/C25H55NO3P.C2H6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(4,5)24-22-25-30(27,28-7-2)29-8-3;1-2/h6-25H2,1-5H3;1-2H3/q+1;
InChIKeyLWBURDUIORUVSE-UHFFFAOYSA-N
MW478.76 g/mol
LogP9.23
Rot. Bonds23

About 3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane

3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane (PubChem CID 145097741) has the molecular formula C27H61NO3P+ and a molecular weight of 478.76 g/mol. Its IUPAC name is 3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane.

Molecular Properties

Compound Name3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane
PubChem CID145097741
Molecular FormulaC27H61NO3P+
Molecular Weight478.76 g/mol
Exact Mass478.44
IUPAC Name3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane
SMILESCC.CCCCCCCCCCCCCCCC[N+](C)(C)CCCP(=O)(OCC)OCC
InChIInChI=1S/C25H55NO3P.C2H6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(4,5)24-22-25-30(27,28-7-2)29-8-3;1-2/h6-25H2,1-5H3;1-2H3/q+1;
InChIKeyLWBURDUIORUVSE-UHFFFAOYSA-N
XLogP9.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium
CID 121391987
1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium
CID 144901195
dimethyl(dioctadecyl)azanium phosphate
CID 22751703
tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605
dimethyl-octyl-(3-phosphonopropyl)azanium
CID 146680043
dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide
CID 118309777
decyl-dimethyl-tetradecylazanium
CID 13075680
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane?
The IUPAC name of 3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane (CID 145097741) is 3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane.
What is the SMILES notation for 3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane?
The canonical SMILES for 3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane is CC.CCCCCCCCCCCCCCCC[N+](C)(C)CCCP(=O)(OCC)OCC.
What is the InChIKey of 3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane?
The InChIKey is LWBURDUIORUVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H55NO3P.C2H6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(4,5)24-22-25-30(27,28-7-2)29-8-3;1-2/h6-25H2,1-5H3;1-2H3/q+1;.
What are the key properties of 3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane?
3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane has a molecular weight of 478.76 g/mol, XLogP of 9.23, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane is sourced from PubChem (CID 145097741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).