2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate

C23H46NO7P — CID 146037271

IUPAC2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]
InChIInChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h7-8,22,25H,2-6,9-21,24H2,1H3,(H,27,28)/b8-7+/t22-/m1/s1
InChIKeyCZYOFWNORPEFDG-VQKOGROQSA-N
MW479.60 g/mol
LogP3.67
Rot. Bonds23

About 2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate

2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate (PubChem CID 146037271) has the molecular formula C23H46NO7P and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate.

Molecular Properties

Compound Name2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate
PubChem CID146037271
Molecular FormulaC23H46NO7P
Molecular Weight479.60 g/mol
Exact Mass479.30
IUPAC Name2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate
SMILESCCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]
InChIInChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h7-8,22,25H,2-6,9-21,24H2,1H3,(H,27,28)/b8-7+/t22-/m1/s1
InChIKeyCZYOFWNORPEFDG-VQKOGROQSA-N
XLogP3.67
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

2-azaniumylethyl [(2R)-3-hydroxy-2-octadecanoyloxypropyl] phosphate
CID 90658453
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
[(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate
CID 146036991
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-[(Z)-heptadec-4-enoyl]oxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134776859
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
[1-[[2-[(Z)-docos-13-enoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] docosanoate
CID 138276198

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate?
The IUPAC name of 2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate (CID 146037271) is 2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate.
What is the SMILES notation for 2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate?
The canonical SMILES for 2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate is CCCCCC/C=C/CCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+].
What is the InChIKey of 2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate?
The InChIKey is CZYOFWNORPEFDG-VQKOGROQSA-N. The full InChI is InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h7-8,22,25H,2-6,9-21,24H2,1H3,(H,27,28)/b8-7+/t22-/m1/s1.
What are the key properties of 2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate?
2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate has a molecular weight of 479.60 g/mol, XLogP of 3.67, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate is sourced from PubChem (CID 146037271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).