2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C40H83NO7P+ — CID 102014690

IUPAC2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)[C@H](C)CCCCCCCCCCCCC
InChIInChI=1S/C40H82NO7P/c1-7-9-11-13-15-17-19-20-21-23-25-27-29-31-34-45-36-39(37-47-49(43,44)46-35-33-41(4,5)6)48-40(42)38(3)32-30-28-26-24-22-18-16-14-12-10-8-2/h38-39H,7-37H2,1-6H3/p+1/t38-,39+/m1/s1
InChIKeyHGIHJEVEUIZKKM-RGULYWFUSA-O
MW721.08 g/mol
LogP11.57
Rot. Bonds38

About 2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 102014690) has the molecular formula C40H83NO7P+ and a molecular weight of 721.08 g/mol. Its IUPAC name is 2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID102014690
Molecular FormulaC40H83NO7P+
Molecular Weight721.08 g/mol
Exact Mass720.59
IUPAC Name2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)[C@H](C)CCCCCCCCCCCCC
InChIInChI=1S/C40H82NO7P/c1-7-9-11-13-15-17-19-20-21-23-25-27-29-31-34-45-36-39(37-47-49(43,44)46-35-33-41(4,5)6)48-40(42)38(3)32-30-28-26-24-22-18-16-14-12-10-8-2/h38-39H,7-37H2,1-6H3/p+1/t38-,39+/m1/s1
InChIKeyHGIHJEVEUIZKKM-RGULYWFUSA-O
XLogP11.57
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.08
LogP ≤ 511.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
CID 176967710
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[[3-hexadecoxy-2-(12-hydroxyoctadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138130216
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
2-[hydroxy-(3-nonadecoxy-2-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165270001
2-[hydroxy-(3-pentadecoxy-2-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165337551
2-[(2-heptacosanoyloxy-3-nonadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165254144
2-[(3-hexadecoxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10078942
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[(3-dodecoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165223479
2-[hydroxy-(3-icosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165225841
2-[(3-docosoxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165181125

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 102014690) is 2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)[C@H](C)CCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is HGIHJEVEUIZKKM-RGULYWFUSA-O. The full InChI is InChI=1S/C40H82NO7P/c1-7-9-11-13-15-17-19-20-21-23-25-27-29-31-34-45-36-39(37-47-49(43,44)46-35-33-41(4,5)6)48-40(42)38(3)32-30-28-26-24-22-18-16-14-12-10-8-2/h38-39H,7-37H2,1-6H3/p+1/t38-,39+/m1/s1.
What are the key properties of 2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 721.08 g/mol, XLogP of 11.57, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 102014690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).