3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate

C18H40NO5P — CID 134978552

IUPAC3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCOCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C18H40NO5P/c1-5-6-7-8-9-10-11-12-15-22-16-13-17-23-25(20,21)24-18-14-19(2,3)4/h5-18H2,1-4H3
InChIKeyNKVDJZLENIEMSF-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.74
Rot. Bonds18

About 3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate

3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134978552) has the molecular formula C18H40NO5P and a molecular weight of 381.49 g/mol. Its IUPAC name is 3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134978552
Molecular FormulaC18H40NO5P
Molecular Weight381.49 g/mol
Exact Mass381.26
IUPAC Name3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCOCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C18H40NO5P/c1-5-6-7-8-9-10-11-12-15-22-16-13-17-23-25(20,21)24-18-14-19(2,3)4/h5-18H2,1-4H3
InChIKeyNKVDJZLENIEMSF-UHFFFAOYSA-N
XLogP3.74
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.74
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-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
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
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
(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-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate (CID 134978552) is 3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCOCCCOP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NKVDJZLENIEMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40NO5P/c1-5-6-7-8-9-10-11-12-15-22-16-13-17-23-25(20,21)24-18-14-19(2,3)4/h5-18H2,1-4H3.
What are the key properties of 3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 381.49 g/mol, XLogP of 3.74, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134978552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).