2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C32H61NO8P+ — CID 152618633

IUPAC2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC=CC=CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C32H60NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-24-31(34)38-28-30(41-32(35)25-22-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h7,9,22,25,30H,6,8,10-21,23-24,26-29H2,1-5H3/p+1/t30-/m1/s1
InChIKeyZBAXZGBGCLLBBY-SSEXGKCCSA-O
MW618.81 g/mol
LogP7.68
Rot. Bonds28

About 2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 152618633) has the molecular formula C32H61NO8P+ and a molecular weight of 618.81 g/mol. Its IUPAC name is 2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID152618633
Molecular FormulaC32H61NO8P+
Molecular Weight618.81 g/mol
Exact Mass618.41
IUPAC Name2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC=CC=CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C32H60NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-24-31(34)38-28-30(41-32(35)25-22-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h7,9,22,25,30H,6,8,10-21,23-24,26-29H2,1-5H3/p+1/t30-/m1/s1
InChIKeyZBAXZGBGCLLBBY-SSEXGKCCSA-O
XLogP7.68
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy-[(2S)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134761225
2-[[(2R)-3-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134771223
2-[[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134750030
2-[[(2R)-3-docosanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313665
2-[hydroxy-[(2R)-3-tricosanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134781521
2-[hydroxy-(3-icosanoyloxy-2-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384206
2-[(2-heptacosanoyloxy-3-pentadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138189326
2-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 129010139
2-[[(2R)-3-decanoyloxy-2-henicosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313004
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075
2-[(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313766
2-[[(2S)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 163410317

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 152618633) is 2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC=CC=CC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZBAXZGBGCLLBBY-SSEXGKCCSA-O. The full InChI is InChI=1S/C32H60NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-24-31(34)38-28-30(41-32(35)25-22-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h7,9,22,25,30H,6,8,10-21,23-24,26-29H2,1-5H3/p+1/t30-/m1/s1.
What are the key properties of 2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 618.81 g/mol, XLogP of 7.68, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hexa-2,4-dienoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 152618633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).