(1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate

C26H56NO6P — CID 24961445

IUPAC(1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(OC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-25-26(30-5)33-34(28,29)32-24-22-27(2,3)4/h26H,6-25H2,1-5H3
InChIKeyPPQVBSBKHWETQB-UHFFFAOYSA-N
MW509.71 g/mol
LogP6.44
Rot. Bonds26

About (1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate

(1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24961445) has the molecular formula C26H56NO6P and a molecular weight of 509.71 g/mol. Its IUPAC name is (1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24961445
Molecular FormulaC26H56NO6P
Molecular Weight509.71 g/mol
Exact Mass509.38
IUPAC Name(1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(OC)OP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-25-26(30-5)33-34(28,29)32-24-22-27(2,3)4/h26H,6-25H2,1-5H3
InChIKeyPPQVBSBKHWETQB-UHFFFAOYSA-N
XLogP6.44
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(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
[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922760
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
[1-(methylamino)-3-tetradecoxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313023
[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10075413
[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87063222
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 24961445) is (1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOCC(OC)OP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is PPQVBSBKHWETQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-31-25-26(30-5)33-34(28,29)32-24-22-27(2,3)4/h26H,6-25H2,1-5H3.
What are the key properties of (1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate?
(1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 509.71 g/mol, XLogP of 6.44, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2-octadecoxyethyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24961445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).