2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H81NO8P+ — CID 73170806

IUPAC2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChIInChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/p+1
InChIKeyLZLVZIFMYXDKCN-UHFFFAOYSA-O
MW831.15 g/mol
LogP12.57
Rot. Bonds38

About 2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 73170806) has the molecular formula C48H81NO8P+ and a molecular weight of 831.15 g/mol. Its IUPAC name is 2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID73170806
Molecular FormulaC48H81NO8P+
Molecular Weight831.15 g/mol
Exact Mass830.57
IUPAC Name2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChIInChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/p+1
InChIKeyLZLVZIFMYXDKCN-UHFFFAOYSA-O
XLogP12.57
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.15
LogP ≤ 512.57
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-bis[[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313630
2-[[(2R)-3-dodecanoyloxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134754875
2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134757808
2-[hydroxy-[(2R)-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134745630
2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134756933
2-[[(2R)-2-[(13E,16E)-docosa-13,16-dienoyl]oxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134760728
2-[[(2R)-3-henicosanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923426
2-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 53479040
2-[hydroxy-[(2S)-2-octadecanoyloxy-3-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134776179
2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134725752
2-[[(2R)-2-[(5Z,8Z,11Z,14Z)-docosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101354327
2-[[(2R)-2-henicosanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923318

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 73170806) is 2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC.
What is the InChIKey of 2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LZLVZIFMYXDKCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/p+1.
What are the key properties of 2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 831.15 g/mol, XLogP of 12.57, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-di(icosa-5,8,11,14-tetraenoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 73170806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).