2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate

C41H82NO8P — CID 172897708

IUPAC2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1
InChIKeyLVNGJLRDBYCPGB-KDXMTYKHSA-N
MW748.08 g/mol
LogP10.71
Rot. Bonds41

About 2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate

2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate (PubChem CID 172897708) has the molecular formula C41H82NO8P and a molecular weight of 748.08 g/mol. Its IUPAC name is 2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate.

Molecular Properties

Compound Name2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
PubChem CID172897708
Molecular FormulaC41H82NO8P
Molecular Weight748.08 g/mol
Exact Mass747.58
IUPAC Name2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1
InChIKeyLVNGJLRDBYCPGB-KDXMTYKHSA-N
XLogP10.71
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.08
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] 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

2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
CID 176746524
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 102515099
2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate
CID 25203060
2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-[(8Z,11Z)-octadeca-8,11-dienoyl]oxypropyl] phosphate
CID 6473726
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
2-azaniumylethyl (2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl) phosphate
CID 75228680
2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-icosa-5,8,11,14-tetraenoyloxypropyl] phosphate
CID 171154154
2-azaniumylethyl [(2R)-3-hydroxy-2-octadecanoyloxypropyl] phosphate
CID 90658453
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
2-azaniumylethyl [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] phosphate
CID 102515168

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate?
The IUPAC name of 2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate (CID 172897708) is 2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate.
What is the SMILES notation for 2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate?
The canonical SMILES for 2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate?
The InChIKey is LVNGJLRDBYCPGB-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1.
What are the key properties of 2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate?
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate has a molecular weight of 748.08 g/mol, XLogP of 10.71, 41 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate is sourced from PubChem (CID 172897708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).