2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate

C39H74NO8P — CID 25203060

IUPAC2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
InChIInChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)
InChIKeyHBZNVZIRJWODIB-UHFFFAOYSA-N
MW715.99 g/mol
LogP9.48
Rot. Bonds37

About 2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate

2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate (PubChem CID 25203060) has the molecular formula C39H74NO8P and a molecular weight of 715.99 g/mol. Its IUPAC name is 2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate.

Molecular Properties

Compound Name2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate
PubChem CID25203060
Molecular FormulaC39H74NO8P
Molecular Weight715.99 g/mol
Exact Mass715.52
IUPAC Name2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
InChIInChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)
InChIKeyHBZNVZIRJWODIB-UHFFFAOYSA-N
XLogP9.48
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.99
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Launch Full Analysis

Related Compounds

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
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)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] phosphate
CID 102515168
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
2-azaniumylethyl [(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(Z)-octadec-1-enoxy]propyl] phosphate
CID 137333758
2-aminoethyl [2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
CID 59423091
[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] phosphate
CID 86290185
[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 86290186
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 159642655

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate?
The IUPAC name of 2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate (CID 25203060) is 2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate.
What is the SMILES notation for 2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate?
The canonical SMILES for 2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate is CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+].
What is the InChIKey of 2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate?
The InChIKey is HBZNVZIRJWODIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44).
What are the key properties of 2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate?
2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate has a molecular weight of 715.99 g/mol, XLogP of 9.48, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate is sourced from PubChem (CID 25203060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).