2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C45H91NO8P+ — CID 101047772

IUPAC2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC(C)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C45H90NO8P/c1-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-45(48)54-43(41-53-55(49,50)52-39-38-46(4,5)6)40-51-44(47)37-36-42(3)34-32-30-28-26-24-20-18-16-14-12-10-8-2/h42-43H,7-41H2,1-6H3/p+1/t42?,43-/m1/s1
InChIKeyBVDDCXOTNOPABP-XFCPCMSTSA-O
MW805.20 g/mol
LogP13.05
Rot. Bonds42

About 2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 101047772) has the molecular formula C45H91NO8P+ and a molecular weight of 805.20 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID101047772
Molecular FormulaC45H91NO8P+
Molecular Weight805.20 g/mol
Exact Mass804.65
IUPAC Name2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC(C)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C45H90NO8P/c1-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-45(48)54-43(41-53-55(49,50)52-39-38-46(4,5)6)40-51-44(47)37-36-42(3)34-32-30-28-26-24-20-18-16-14-12-10-8-2/h42-43H,7-41H2,1-6H3/p+1/t42?,43-/m1/s1
InChIKeyBVDDCXOTNOPABP-XFCPCMSTSA-O
XLogP13.05
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.20
LogP ≤ 513.05
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'}

Analyze 2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R)-2,3-bis(8-methylheptadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22885235
2-[[(2R)-2-hexadecanoyloxy-3-hexatriacontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313790
2-[[(2R)-2-dodecanoyloxy-3-nonanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397757
2-[hydroxy-(2-nonadecanoyloxy-3-nonanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384291
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

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 101047772) is 2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC(C)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BVDDCXOTNOPABP-XFCPCMSTSA-O. The full InChI is InChI=1S/C45H90NO8P/c1-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-45(48)54-43(41-53-55(49,50)52-39-38-46(4,5)6)40-51-44(47)37-36-42(3)34-32-30-28-26-24-20-18-16-14-12-10-8-2/h42-43H,7-41H2,1-6H3/p+1/t42?,43-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 805.20 g/mol, XLogP of 13.05, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101047772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).