[1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate

C28H59N2O6P — CID 23313223

IUPAC[1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(CN(C)C(C)=O)OP(=O)([O-])OCC[NH+](C)C
InChIInChI=1S/C28H59N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34-26-28(25-30(5)27(2)31)36-37(32,33)35-24-22-29(3)4/h28H,6-26H2,1-5H3,(H,32,33)
InChIKeyIQHXQOAFOPZMHP-UHFFFAOYSA-N
MW550.76 g/mol
LogP4.76
Rot. Bonds27

About [1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate

[1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate (PubChem CID 23313223) has the molecular formula C28H59N2O6P and a molecular weight of 550.76 g/mol. Its IUPAC name is [1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate
PubChem CID23313223
Molecular FormulaC28H59N2O6P
Molecular Weight550.76 g/mol
Exact Mass550.41
IUPAC Name[1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(CN(C)C(C)=O)OP(=O)([O-])OCC[NH+](C)C
InChIInChI=1S/C28H59N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34-26-28(25-30(5)27(2)31)36-37(32,33)35-24-22-29(3)4/h28H,6-26H2,1-5H3,(H,32,33)
InChIKeyIQHXQOAFOPZMHP-UHFFFAOYSA-N
XLogP4.76
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.76
LogP ≤ 54.76
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'}

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Related Compounds

[1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313186
[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313161
2-(dimethylazaniumyl)ethyl (3-dodecoxy-2-hydroxypropyl) phosphate
CID 142548797
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
2-[[1-[carbamoyl(methyl)amino]-3-icosoxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313191
(1-acetamido-3-hexadecoxypropan-2-yl) 2-[butyl(dimethyl)azaniumyl]ethyl phosphate
CID 23312963
hexadecyl 1-[hexadecyl(methyl)azaniumyl]pentan-3-yl phosphate
CID 143491068
2-[[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313162
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
butan-2-yl octyl phosphate;zinc
CID 160789065

Frequently Asked Questions

What is the IUPAC name of [1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate?
The IUPAC name of [1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate (CID 23313223) is [1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOCC(CN(C)C(C)=O)OP(=O)([O-])OCC[NH+](C)C.
What is the InChIKey of [1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate?
The InChIKey is IQHXQOAFOPZMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-34-26-28(25-30(5)27(2)31)36-37(32,33)35-24-22-29(3)4/h28H,6-26H2,1-5H3,(H,32,33).
What are the key properties of [1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate?
[1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate has a molecular weight of 550.76 g/mol, XLogP of 4.76, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[acetyl(methyl)amino]-3-octadecoxypropan-2-yl] 2-(dimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 23313223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).