2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate

C39H78NO8P — CID 46891874

IUPAC2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
InChIKeyYSFFAUPDXKTJMR-DIPNUNPCSA-N
MW720.03 g/mol
LogP9.93
Rot. Bonds39

About 2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate

2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate (PubChem CID 46891874) has the molecular formula C39H78NO8P and a molecular weight of 720.03 g/mol. Its IUPAC name is 2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate.

Molecular Properties

Compound Name2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
PubChem CID46891874
Molecular FormulaC39H78NO8P
Molecular Weight720.03 g/mol
Exact Mass719.55
IUPAC Name2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
InChIKeyYSFFAUPDXKTJMR-DIPNUNPCSA-N
XLogP9.93
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.03
LogP ≤ 59.93
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'}

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Related Compounds

2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
CID 176746524
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate
CID 25203060
2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 102515099
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 [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate?
The IUPAC name of 2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate (CID 46891874) is 2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate.
What is the SMILES notation for 2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate?
The canonical SMILES for 2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate?
The InChIKey is YSFFAUPDXKTJMR-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1.
What are the key properties of 2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate?
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate has a molecular weight of 720.03 g/mol, XLogP of 9.93, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate is sourced from PubChem (CID 46891874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).