2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C38H77NO8P+ — CID 87163940

IUPAC2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)OCC[N+](C)(C)C)C(O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37(41)47-36(34-46-48(43,44)45-33-32-39(3,4)5)38(42)35(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36,38,42H,6-34H2,1-5H3/p+1/t36-,38?/m0/s1
InChIKeyCZSCZCDVCXVJAD-FOCZVASCSA-O
MW707.01 g/mol
LogP9.85
Rot. Bonds36

About 2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 87163940) has the molecular formula C38H77NO8P+ and a molecular weight of 707.01 g/mol. Its IUPAC name is 2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID87163940
Molecular FormulaC38H77NO8P+
Molecular Weight707.01 g/mol
Exact Mass706.54
IUPAC Name2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)OCC[N+](C)(C)C)C(O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37(41)47-36(34-46-48(43,44)45-33-32-39(3,4)5)38(42)35(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36,38,42H,6-34H2,1-5H3/p+1/t36-,38?/m0/s1
InChIKeyCZSCZCDVCXVJAD-FOCZVASCSA-O
XLogP9.85
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.01
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 175646741
2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100922657
2-[hydroxy-[(2S)-3-hydroxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18605430
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
2-[(2-dodecanoyloxy-3-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138115844
2-[hydroxy-[(2S)-3-tetracosanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134734435
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[hydroxy-(3-nonadecoxy-2-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165270001
2-[[(2R)-2-decanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313578
2-[[(2S)-2-decanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134780543

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 87163940) is 2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)OCC[N+](C)(C)C)C(O)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is CZSCZCDVCXVJAD-FOCZVASCSA-O. The full InChI is InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37(41)47-36(34-46-48(43,44)45-33-32-39(3,4)5)38(42)35(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36,38,42H,6-34H2,1-5H3/p+1/t36-,38?/m0/s1.
What are the key properties of 2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 707.01 g/mol, XLogP of 9.85, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87163940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).