4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate

C27H59N2O4P — CID 13282785

IUPAC4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCNCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C27H59N2O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-24-21-22-26-32-34(30,31)33-27-25-29(2,3)4/h28H,5-27H2,1-4H3
InChIKeyWXMHPOXYFUZXGB-UHFFFAOYSA-N
MW506.75 g/mol
LogP6.83
Rot. Bonds27

About 4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate

4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 13282785) has the molecular formula C27H59N2O4P and a molecular weight of 506.75 g/mol. Its IUPAC name is 4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID13282785
Molecular FormulaC27H59N2O4P
Molecular Weight506.75 g/mol
Exact Mass506.42
IUPAC Name4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCNCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C27H59N2O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-24-21-22-26-32-34(30,31)33-27-25-29(2,3)4/h28H,5-27H2,1-4H3
InChIKeyWXMHPOXYFUZXGB-UHFFFAOYSA-N
XLogP6.83
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.75
LogP ≤ 56.83
H-Bond Donors ≤ 51
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

henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
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
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
[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
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
diicosyl phosphate
CID 21219883

Frequently Asked Questions

What is the IUPAC name of 4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate (CID 13282785) is 4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCNCCCCOP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is WXMHPOXYFUZXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H59N2O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-24-21-22-26-32-34(30,31)33-27-25-29(2,3)4/h28H,5-27H2,1-4H3.
What are the key properties of 4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate?
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 506.75 g/mol, XLogP of 6.83, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 13282785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).