2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium

C17H38NO2P+2 — CID 20977395

IUPAC2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC[P+](=O)OCC[N+](C)(C)C
InChIInChI=1S/C17H38NO2P/c1-5-6-7-8-9-10-11-12-13-14-17-21(19)20-16-15-18(2,3)4/h5-17H2,1-4H3/q+2
InChIKeyMXFFJZPOWCRQLP-UHFFFAOYSA-N
MW319.47 g/mol
LogP5.37
Rot. Bonds15

About 2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium

2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium (PubChem CID 20977395) has the molecular formula C17H38NO2P+2 and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium
PubChem CID20977395
Molecular FormulaC17H38NO2P+2
Molecular Weight319.47 g/mol
Exact Mass319.26
IUPAC Name2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC[P+](=O)OCC[N+](C)(C)C
InChIInChI=1S/C17H38NO2P/c1-5-6-7-8-9-10-11-12-13-14-17-21(19)20-16-15-18(2,3)4/h5-17H2,1-4H3/q+2
InChIKeyMXFFJZPOWCRQLP-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

neodymium;octoxy-octyl-oxophosphanium
CID 174731713
2-[hexoxy(oxo)phosphaniumyl]oxyethyl-trimethylazanium
CID 174865096
butyl-heptoxy-oxophosphanium
CID 22497580
ethoxy-octyl-oxophosphanium
CID 14512429
nonoxy-oxo-propylphosphanium
CID 174923561
3-aminopropyl-dodecoxy-oxophosphanium
CID 91097507
CID 57226222
CID 57226222
trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium
CID 138678108
hexyl-(2-methylpropoxy)-oxophosphanium
CID 88827543
trimethyl-[2-[oxo-[2-(trimethylazaniumyl)ethoxy]phosphaniumyl]oxyethyl]azanium
CID 135354704
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
hept-6-enyl-oxo-propoxyphosphanium
CID 176901774

Frequently Asked Questions

What is the IUPAC name of 2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium (CID 20977395) is 2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium is CCCCCCCCCCCC[P+](=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium?
The InChIKey is MXFFJZPOWCRQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38NO2P/c1-5-6-7-8-9-10-11-12-13-14-17-21(19)20-16-15-18(2,3)4/h5-17H2,1-4H3/q+2.
What are the key properties of 2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium?
2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium has a molecular weight of 319.47 g/mol, XLogP of 5.37, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecyl(oxo)phosphaniumyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 20977395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).