(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C18H40NO6P — CID 5027624

IUPAC(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIInChI=1S/C18H40NO6P/c1-6-7-8-9-10-11-12-14-23-16-18(22-5)17-25-26(20,21)24-15-13-19(2,3)4/h18H,6-17H2,1-5H3
InChIKeyLTCDSUZIFHLDRH-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.98
Rot. Bonds18

About (2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 5027624) has the molecular formula C18H40NO6P and a molecular weight of 397.49 g/mol. Its IUPAC name is (2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID5027624
Molecular FormulaC18H40NO6P
Molecular Weight397.49 g/mol
Exact Mass397.26
IUPAC Name(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIInChI=1S/C18H40NO6P/c1-6-7-8-9-10-11-12-14-23-16-18(22-5)17-25-26(20,21)24-15-13-19(2,3)4/h18H,6-17H2,1-5H3
InChIKeyLTCDSUZIFHLDRH-UHFFFAOYSA-N
XLogP2.98
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.98
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

[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
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10255716
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922760
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 5027624) is (2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC.
What is the InChIKey of (2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LTCDSUZIFHLDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40NO6P/c1-6-7-8-9-10-11-12-14-23-16-18(22-5)17-25-26(20,21)24-15-13-19(2,3)4/h18H,6-17H2,1-5H3.
What are the key properties of (2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 397.49 g/mol, XLogP of 2.98, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 5027624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).