[1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C45H93N2O6P — CID 23313186

IUPAC[1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOCC(CN(C)C(=O)CCCCCCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C45H93N2O6P/c1-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-40-51-43-44(53-54(49,50)52-41-39-47(4,5)6)42-46(3)45(48)38-36-34-32-30-28-26-20-18-16-14-12-10-8-2/h44H,7-43H2,1-6H3
InChIKeyOJDNCQJXFGXJQO-UHFFFAOYSA-N
MW789.22 g/mol
LogP12.56
Rot. Bonds43

About [1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 23313186) has the molecular formula C45H93N2O6P and a molecular weight of 789.22 g/mol. Its IUPAC name is [1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID23313186
Molecular FormulaC45H93N2O6P
Molecular Weight789.22 g/mol
Exact Mass788.68
IUPAC Name[1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOCC(CN(C)C(=O)CCCCCCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C45H93N2O6P/c1-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-40-51-43-44(53-54(49,50)52-41-39-47(4,5)6)42-46(3)45(48)38-36-34-32-30-28-26-20-18-16-14-12-10-8-2/h44H,7-43H2,1-6H3
InChIKeyOJDNCQJXFGXJQO-UHFFFAOYSA-N
XLogP12.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.22
LogP ≤ 512.56
H-Bond Donors ≤ 50
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

[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313161
[(2S)-1-hydroxy-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18666108
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10600815
[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
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444
(3-decoxy-2-heptacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165235679
(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165282531
(3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165199892
(3-dodecoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165276641
(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165300620

Frequently Asked Questions

What is the IUPAC name of [1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 23313186) is [1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCOCC(CN(C)C(=O)CCCCCCCCCCCCCCC)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is OJDNCQJXFGXJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H93N2O6P/c1-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-40-51-43-44(53-54(49,50)52-41-39-47(4,5)6)42-46(3)45(48)38-36-34-32-30-28-26-20-18-16-14-12-10-8-2/h44H,7-43H2,1-6H3.
What are the key properties of [1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 789.22 g/mol, XLogP of 12.56, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[hexadecanoyl(methyl)amino]-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 23313186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).