1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate

C9H22NO4P — CID 172844309

IUPAC1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
SMILESCCCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C9H22NO4P/c1-5-6-7-9(8-10(2,3)4)14-15(11,12)13/h9H,5-8H2,1-4H3,(H-,11,12,13)
InChIKeyXFDQIQYFFDEUSO-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.73
Rot. Bonds7

About 1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate

1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate (PubChem CID 172844309) has the molecular formula C9H22NO4P and a molecular weight of 239.25 g/mol. Its IUPAC name is 1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
PubChem CID172844309
Molecular FormulaC9H22NO4P
Molecular Weight239.25 g/mol
Exact Mass239.13
IUPAC Name1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
SMILESCCCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C9H22NO4P/c1-5-6-7-9(8-10(2,3)4)14-15(11,12)13/h9H,5-8H2,1-4H3,(H-,11,12,13)
InChIKeyXFDQIQYFFDEUSO-UHFFFAOYSA-N
XLogP0.73
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
CID 87076756
trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
[4-hexadecanoylsulfanyl-1-(trimethylazaniumyl)butan-2-yl] hydrogen phosphate
CID 172808212
[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
CID 25154167
[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate
CID 25154168
[19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate
CID 11585349
trimethyl-(2-phosphonooxy-5-tetradecoxypentyl)azanium
CID 88693474
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate
CID 172699955
2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium
CID 172849314
[5-(dodecanoylamino)-4-octoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
CID 87968725
[5-(dodecylcarbamoyloxy)-4-methoxy-1-(trimethylazaniumyl)pentan-2-yl] hydrogen phosphate
CID 173415356

Frequently Asked Questions

What is the IUPAC name of 1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate?
The IUPAC name of 1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate (CID 172844309) is 1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate.
What is the SMILES notation for 1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate?
The canonical SMILES for 1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate is CCCCC(C[N+](C)(C)C)OP(=O)([O-])O.
What is the InChIKey of 1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate?
The InChIKey is XFDQIQYFFDEUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO4P/c1-5-6-7-9(8-10(2,3)4)14-15(11,12)13/h9H,5-8H2,1-4H3,(H-,11,12,13).
What are the key properties of 1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate?
1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate has a molecular weight of 239.25 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate is sourced from PubChem (CID 172844309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).