[(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate

C31H64NO5P — CID 172711889

IUPAC[(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
SMILESCCCCCCCCCCC/C=C\CCCCCCCCCOC[C@@H](O)COP(=O)([O-])C(CC)[N+](C)(C)C
InChIInChI=1S/C31H64NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36-28-30(33)29-37-38(34,35)31(7-2)32(3,4)5/h17-18,30-31,33H,6-16,19-29H2,1-5H3/b18-17-/t30-,31?/m1/s1
InChIKeyFIYNEWGJFCJVGE-QRKRHMPKSA-N
MW561.83 g/mol
LogP7.97
Rot. Bonds28

About [(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate

[(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate (PubChem CID 172711889) has the molecular formula C31H64NO5P and a molecular weight of 561.83 g/mol. Its IUPAC name is [(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate.

Molecular Properties

Compound Name[(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
PubChem CID172711889
Molecular FormulaC31H64NO5P
Molecular Weight561.83 g/mol
Exact Mass561.45
IUPAC Name[(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
SMILESCCCCCCCCCCC/C=C\CCCCCCCCCOC[C@@H](O)COP(=O)([O-])C(CC)[N+](C)(C)C
InChIInChI=1S/C31H64NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36-28-30(33)29-37-38(34,35)31(7-2)32(3,4)5/h17-18,30-31,33H,6-16,19-29H2,1-5H3/b18-17-/t30-,31?/m1/s1
InChIKeyFIYNEWGJFCJVGE-QRKRHMPKSA-N
XLogP7.97
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.83
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(10Z,16Z)-docosa-10,16-dienoxy]-2-hydroxypropoxy]phosphinate
CID 172773698
[(2R)-2-methoxy-3-[(Z)-tricos-12-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
CID 172863920
[(2R)-3-[(6Z,12Z)-hexadeca-6,12-dienoxy]-2-methoxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
CID 172782431
[(2R)-3-[(Z)-henicos-10-enoxy]-2-[(2-methylpropan-2-yl)oxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
CID 172823010
[(2R)-2-[(2-methylpropan-2-yl)oxy]-3-[(Z)-octadec-9-enoxy]propoxy]-[1-(trimethylazaniumyl)propyl]phosphinate
CID 172681849
[(2R)-2-methoxy-3-[(6Z,18Z)-pentacosa-6,18-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate
CID 172805841
[(2R)-2-methoxy-3-[(6Z,12Z)-octadeca-6,12-dienoxy]propoxy]-[1-(trimethylazaniumyl)butyl]phosphinate
CID 172714363
3,3-dihydroxypropyl-[1-[[(2R)-3-[(6Z,18Z)-hexacosa-6,18-dienoxy]-2-hydroxypropoxy]-hydroxyphosphoryl]propyl]-dimethylazanium
CID 152750030
1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]propyl-[(2R)-3-[(Z)-docos-13-enoxy]-2-methoxypropoxy]phosphinate
CID 172714461
[(2R)-2-hydroxy-3-[(E)-octadec-4-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177469489
1-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-12-enoxy]propoxy]phosphoryl]propyl-trimethylazanium
CID 152749981
(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate
CID 177097808

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?
The IUPAC name of [(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate (CID 172711889) is [(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate.
What is the SMILES notation for [(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?
The canonical SMILES for [(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate is CCCCCCCCCCC/C=C\CCCCCCCCCOC[C@@H](O)COP(=O)([O-])C(CC)[N+](C)(C)C.
What is the InChIKey of [(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?
The InChIKey is FIYNEWGJFCJVGE-QRKRHMPKSA-N. The full InChI is InChI=1S/C31H64NO5P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36-28-30(33)29-37-38(34,35)31(7-2)32(3,4)5/h17-18,30-31,33H,6-16,19-29H2,1-5H3/b18-17-/t30-,31?/m1/s1.
What are the key properties of [(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate?
[(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate has a molecular weight of 561.83 g/mol, XLogP of 7.97, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(Z)-docos-10-enoxy]-2-hydroxypropoxy]-[1-(trimethylazaniumyl)propyl]phosphinate is sourced from PubChem (CID 172711889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).