2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C33H67NO8P+ — CID 138232356

IUPAC2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C33H66NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(36)42-32(29-39-31(2)35)30-41-43(37,38)40-28-27-34(3,4)5/h32H,6-30H2,1-5H3/p+1
InChIKeyOXZLZRDIUZBACN-UHFFFAOYSA-O
MW636.87 g/mol
LogP8.51
Rot. Bonds31

About 2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138232356) has the molecular formula C33H67NO8P+ and a molecular weight of 636.87 g/mol. Its IUPAC name is 2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138232356
Molecular FormulaC33H67NO8P+
Molecular Weight636.87 g/mol
Exact Mass636.46
IUPAC Name2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C33H66NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(36)42-32(29-39-31(2)35)30-41-43(37,38)40-28-27-34(3,4)5/h32H,6-30H2,1-5H3/p+1
InChIKeyOXZLZRDIUZBACN-UHFFFAOYSA-O
XLogP8.51
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 58.51
H-Bond Donors ≤ 51
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-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138200601
2-[[3-acetyloxy-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138225848
2-[(3-hexadecanoyloxy-2-nonanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 15166683
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138232356) is 2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is OXZLZRDIUZBACN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H66NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33(36)42-32(29-39-31(2)35)30-41-43(37,38)40-28-27-34(3,4)5/h32H,6-30H2,1-5H3/p+1.
What are the key properties of 2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 636.87 g/mol, XLogP of 8.51, 31 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138232356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).