2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate

C14H32NO4P — CID 177436381

IUPAC2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
SMILESCCCCCCOP(=O)([O-])OCC[N+](C)(C)CCCC
InChIInChI=1S/C14H32NO4P/c1-5-7-9-10-13-18-20(16,17)19-14-12-15(3,4)11-8-6-2/h5-14H2,1-4H3
InChIKeyDCZPIASPCFXRLL-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.94
Rot. Bonds13

About 2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate

2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate (PubChem CID 177436381) has the molecular formula C14H32NO4P and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate.

Molecular Properties

Compound Name2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
PubChem CID177436381
Molecular FormulaC14H32NO4P
Molecular Weight309.39 g/mol
Exact Mass309.21
IUPAC Name2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
SMILESCCCCCCOP(=O)([O-])OCC[N+](C)(C)CCCC
InChIInChI=1S/C14H32NO4P/c1-5-7-9-10-13-18-20(16,17)19-14-12-15(3,4)11-8-6-2/h5-14H2,1-4H3
InChIKeyDCZPIASPCFXRLL-UHFFFAOYSA-N
XLogP2.94
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
CID 45487018
decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
CID 45486965
2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate
CID 118731022
2-[dimethyl(octyl)azaniumyl]ethyl propyl phosphate
CID 59911820
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
diicosyl phosphate
CID 21219883
hexadecyl 2-[methyl(dipropyl)azaniumyl]ethyl phosphate
CID 44612947
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
potassium dodecyl octyl phosphate
CID 175269895
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate?
The IUPAC name of 2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate (CID 177436381) is 2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate.
What is the SMILES notation for 2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate?
The canonical SMILES for 2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate is CCCCCCOP(=O)([O-])OCC[N+](C)(C)CCCC.
What is the InChIKey of 2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate?
The InChIKey is DCZPIASPCFXRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32NO4P/c1-5-7-9-10-13-18-20(16,17)19-14-12-15(3,4)11-8-6-2/h5-14H2,1-4H3.
What are the key properties of 2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate?
2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate has a molecular weight of 309.39 g/mol, XLogP of 2.94, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate is sourced from PubChem (CID 177436381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).