3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate

C16H36NO5P — CID 134978239

IUPAC3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCOCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C16H36NO5P/c1-5-6-7-8-9-10-13-20-14-11-15-21-23(18,19)22-16-12-17(2,3)4/h5-16H2,1-4H3
InChIKeyIZPKSAOUWMAQSW-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.96
Rot. Bonds16

About 3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate

3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134978239) has the molecular formula C16H36NO5P and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134978239
Molecular FormulaC16H36NO5P
Molecular Weight353.44 g/mol
Exact Mass353.23
IUPAC Name3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCOCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C16H36NO5P/c1-5-6-7-8-9-10-13-20-14-11-15-21-23(18,19)22-16-12-17(2,3)4/h5-16H2,1-4H3
InChIKeyIZPKSAOUWMAQSW-UHFFFAOYSA-N
XLogP2.96
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
(2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10301763
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440

Frequently Asked Questions

What is the IUPAC name of 3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate (CID 134978239) is 3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCOCCCOP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is IZPKSAOUWMAQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36NO5P/c1-5-6-7-8-9-10-13-20-14-11-15-21-23(18,19)22-16-12-17(2,3)4/h5-16H2,1-4H3.
What are the key properties of 3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 353.44 g/mol, XLogP of 2.96, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134978239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).