trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium

C22H49NO5P+ — CID 88693474

IUPACtrimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
SMILESCCCCCCCCCCCCCCOCCCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C22H48NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-27-20-17-18-22(21-23(2,3)4)28-29(24,25)26/h22H,5-21H2,1-4H3,(H-,24,25,26)/p+1
InChIKeyXEDBKFHCXRNQPB-UHFFFAOYSA-O
MW438.61 g/mol
LogP5.67
Rot. Bonds21

About trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium

trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium (PubChem CID 88693474) has the molecular formula C22H49NO5P+ and a molecular weight of 438.61 g/mol. Its IUPAC name is trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium.

Molecular Properties

Compound Nametrimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
PubChem CID88693474
Molecular FormulaC22H49NO5P+
Molecular Weight438.61 g/mol
Exact Mass438.33
IUPAC Nametrimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
SMILESCCCCCCCCCCCCCCOCCCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C22H48NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-27-20-17-18-22(21-23(2,3)4)28-29(24,25)26/h22H,5-21H2,1-4H3,(H-,24,25,26)/p+1
InChIKeyXEDBKFHCXRNQPB-UHFFFAOYSA-O
XLogP5.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
cyclopropyl-dimethyl-(2-phosphonooxyicosyl)azanium
CID 18676689
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
CID 18943334
1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
CID 172844309
2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium
CID 172849314
copper;octan-3-yl dihydrogen phosphate
CID 174493101
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
henicosan-4-yl dihydrogen phosphate
CID 175269897

Frequently Asked Questions

What is the IUPAC name of trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium?
The IUPAC name of trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium (CID 88693474) is trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium.
What is the SMILES notation for trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium?
The canonical SMILES for trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium is CCCCCCCCCCCCCCOCCCC(C[N+](C)(C)C)OP(=O)(O)O.
What is the InChIKey of trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium?
The InChIKey is XEDBKFHCXRNQPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H48NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-27-20-17-18-22(21-23(2,3)4)28-29(24,25)26/h22H,5-21H2,1-4H3,(H-,24,25,26)/p+1.
What are the key properties of trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium?
trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium has a molecular weight of 438.61 g/mol, XLogP of 5.67, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium is sourced from PubChem (CID 88693474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).