2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C29H57NO8P+ — CID 11006356

IUPAC2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C29H56NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-28(31)35-25-27(38-29(32)21-9-7-2)26-37-39(33,34)36-24-23-30(3,4)5/h7,27H,2,6,8-26H2,1,3-5H3/p+1
InChIKeySOZUKXUDKQAUFE-UHFFFAOYSA-O
MW578.75 g/mol
LogP6.73
Rot. Bonds27

About 2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 11006356) has the molecular formula C29H57NO8P+ and a molecular weight of 578.75 g/mol. Its IUPAC name is 2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID11006356
Molecular FormulaC29H57NO8P+
Molecular Weight578.75 g/mol
Exact Mass578.38
IUPAC Name2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C29H56NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-28(31)35-25-27(38-29(32)21-9-7-2)26-37-39(33,34)36-24-23-30(3,4)5/h7,27H,2,6,8-26H2,1,3-5H3/p+1
InChIKeySOZUKXUDKQAUFE-UHFFFAOYSA-O
XLogP6.73
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 56.73
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-[hydroxy-[(2R)-2-octadec-17-enoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134738234
2-[hydroxy-[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-octadec-17-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134766243
2-[hydroxy-[(2R)-3-[(E)-octadec-7-enoyl]oxy-2-octadec-17-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134737246
2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102496568
2-[(2-decanoyloxy-3-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384203
2-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5312989
2-[hydroxy-[(2R)-2-icosanoyloxy-3-octanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313810
2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134738893
2-[[(2R)-3-decanoyloxy-2-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313007
2-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 11006356) is 2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is C=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SOZUKXUDKQAUFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H56NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-28(31)35-25-27(38-29(32)21-9-7-2)26-37-39(33,34)36-24-23-30(3,4)5/h7,27H,2,6,8-26H2,1,3-5H3/p+1.
What are the key properties of 2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 578.75 g/mol, XLogP of 6.73, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hexadecanoyloxy-2-pent-4-enoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 11006356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).