3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium

C29H61NO6P+ — CID 88673239

IUPAC3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC(C)COCC(COP(=O)(O)CCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C29H60NO6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-21-27(3)24-34-25-28(36-29(31)8-2)26-35-37(32,33)23-20-22-30(4,5)6/h27-28H,7-26H2,1-6H3/p+1
InChIKeyLXCOZBXZAYNQAM-UHFFFAOYSA-O
MW550.78 g/mol
LogP7.35
Rot. Bonds26

About 3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium

3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium (PubChem CID 88673239) has the molecular formula C29H61NO6P+ and a molecular weight of 550.78 g/mol. Its IUPAC name is 3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium
PubChem CID88673239
Molecular FormulaC29H61NO6P+
Molecular Weight550.78 g/mol
Exact Mass550.42
IUPAC Name3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC(C)COCC(COP(=O)(O)CCC[N+](C)(C)C)OC(=O)CC
InChIInChI=1S/C29H60NO6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-21-27(3)24-34-25-28(36-29(31)8-2)26-35-37(32,33)23-20-22-30(4,5)6/h27-28H,7-26H2,1-6H3/p+1
InChIKeyLXCOZBXZAYNQAM-UHFFFAOYSA-O
XLogP7.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10652724
2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101047774
3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 88685870
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium
CID 21344248
2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium
CID 91283424
1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid
CID 57170263
(2-propanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165305155
2-[[(2R)-2,3-bis(8-methylheptadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22885235
2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-propanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 165261739
2-[[3-[(Z)-hexadec-9-enoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138188862
[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10818929

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium?
The IUPAC name of 3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium (CID 88673239) is 3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium.
What is the SMILES notation for 3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium?
The canonical SMILES for 3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium is CCCCCCCCCCCCCCC(C)COCC(COP(=O)(O)CCC[N+](C)(C)C)OC(=O)CC.
What is the InChIKey of 3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium?
The InChIKey is LXCOZBXZAYNQAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H60NO6P/c1-7-9-10-11-12-13-14-15-16-17-18-19-21-27(3)24-34-25-28(36-29(31)8-2)26-35-37(32,33)23-20-22-30(4,5)6/h27-28H,7-26H2,1-6H3/p+1.
What are the key properties of 3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium?
3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium has a molecular weight of 550.78 g/mol, XLogP of 7.35, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 88673239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).