[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C23H51N2O5P — CID 23313023

IUPAC[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCOCC(CNC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C23H51N2O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-28-22-23(21-24-2)30-31(26,27)29-20-18-25(3,4)5/h23-24H,6-22H2,1-5H3
InChIKeyMHTUMARXVIUMAM-UHFFFAOYSA-N
MW466.64 g/mol
LogP4.50
Rot. Bonds23

About [1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 23313023) has the molecular formula C23H51N2O5P and a molecular weight of 466.64 g/mol. Its IUPAC name is [1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID23313023
Molecular FormulaC23H51N2O5P
Molecular Weight466.64 g/mol
Exact Mass466.35
IUPAC Name[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCOCC(CNC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C23H51N2O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-28-22-23(21-24-2)30-31(26,27)29-20-18-25(3,4)5/h23-24H,6-22H2,1-5H3
InChIKeyMHTUMARXVIUMAM-UHFFFAOYSA-N
XLogP4.50
TPSA79.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 54.50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(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-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313145
[1-icosoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313107
[1-(ethoxycarbonylamino)-3-icosoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312933
[1-[(2-ethoxy-2-oxoethyl)amino]-3-octadecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23312937
[1-hexadecoxy-3-[methyl(methylcarbamoyl)amino]propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313161
[1-[(Z)-octadec-9-enoxy]-3-(2-oxopropylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88669128
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2R)-2-(methylcarbamoyloxy)-3-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 71684644
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898

Frequently Asked Questions

What is the IUPAC name of [1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 23313023) is [1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCOCC(CNC)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MHTUMARXVIUMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H51N2O5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-19-28-22-23(21-24-2)30-31(26,27)29-20-18-25(3,4)5/h23-24H,6-22H2,1-5H3.
What are the key properties of [1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 466.64 g/mol, XLogP of 4.50, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 23313023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).