2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate

C24H43N2O5P — CID 162391206

IUPAC2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)([O-])OCC[NH3+]
InChIInChI=1S/C24H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)26-21-23-31-32(28,29)30-22-20-25/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23,25H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,13-12-,16-15-
InChIKeyGCGAVFMCCUPVIT-DOFZRALJSA-N
MW470.59 g/mol
LogP3.99
Rot. Bonds21

About 2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate

2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate (PubChem CID 162391206) has the molecular formula C24H43N2O5P and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate.

Molecular Properties

Compound Name2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate
PubChem CID162391206
Molecular FormulaC24H43N2O5P
Molecular Weight470.59 g/mol
Exact Mass470.29
IUPAC Name2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)([O-])OCC[NH3+]
InChIInChI=1S/C24H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)26-21-23-31-32(28,29)30-22-20-25/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23,25H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,13-12-,16-15-
InChIKeyGCGAVFMCCUPVIT-DOFZRALJSA-N
XLogP3.99
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl hydrogen phosphate
CID 56928134
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(octanoylamino)ethyl phosphate
CID 91666433
2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate
CID 171042162
[(2R)-2,3-dihydroxypropyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl phosphate
CID 91666406
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 (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate
CID 25203060
[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 86289463
2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-[(8Z,11Z)-octadeca-8,11-dienoyl]oxypropyl] phosphate
CID 6473726
2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 102515099
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 172897774
methyl-[6-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]hexoxy]phosphinic acid
CID 160766083

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate?
The IUPAC name of 2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate (CID 162391206) is 2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate.
What is the SMILES notation for 2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate?
The canonical SMILES for 2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)([O-])OCC[NH3+].
What is the InChIKey of 2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate?
The InChIKey is GCGAVFMCCUPVIT-DOFZRALJSA-N. The full InChI is InChI=1S/C24H43N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)26-21-23-31-32(28,29)30-22-20-25/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23,25H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,13-12-,16-15-.
What are the key properties of 2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate?
2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate has a molecular weight of 470.59 g/mol, XLogP of 3.99, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl phosphate is sourced from PubChem (CID 162391206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).