sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C33H64NNaO9P+ — CID 59423080

IUPACsodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O.[Na+]
InChIInChI=1S/C33H64NO9P.Na/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35;/h27,31H,5-26,28-30H2,1-4H3;/q;+1
InChIKeyVAGGWTDUEJETAG-UHFFFAOYSA-N
MW672.84 g/mol
LogP4.06
Rot. Bonds32

About sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 59423080) has the molecular formula C33H64NNaO9P+ and a molecular weight of 672.84 g/mol. Its IUPAC name is sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Namesodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID59423080
Molecular FormulaC33H64NNaO9P+
Molecular Weight672.84 g/mol
Exact Mass672.42
IUPAC Namesodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O.[Na+]
InChIInChI=1S/C33H64NO9P.Na/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35;/h27,31H,5-26,28-30H2,1-4H3;/q;+1
InChIKeyVAGGWTDUEJETAG-UHFFFAOYSA-N
XLogP4.06
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.84
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 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

[(2R)-3-[(E)-heptadec-9-enoyl]oxy-2-[(E)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134718989
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922661
[(2R)-3-henicosanoyloxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923391
[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742161
[(2R)-2-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479527
[(2R)-3-[(E)-icos-13-enoyl]oxy-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134747834
[(2R)-2-[(E)-heptadec-9-enoyl]oxy-3-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740945
[(2R)-2,3-bis[[(E)-tetracos-15-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763481
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763723
[(2R)-2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922571
(3-octadec-9-enoyloxy-2-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 133024351
[(2R)-3-decanoyloxy-2-[(E)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134726247

Frequently Asked Questions

What is the IUPAC name of sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 59423080) is sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O.[Na+].
What is the InChIKey of sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VAGGWTDUEJETAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64NO9P.Na/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35;/h27,31H,5-26,28-30H2,1-4H3;/q;+1.
What are the key properties of sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 672.84 g/mol, XLogP of 4.06, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-hexadecanoyloxy-2-(9-oxononanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 59423080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).