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

C7H18NO4P — CID 87076756

IUPAC1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
SMILESCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C7H18NO4P/c1-5-7(6-8(2,3)4)12-13(9,10)11/h7H,5-6H2,1-4H3,(H-,9,10,11)
InChIKeyLUNCLNIYHUMRFU-UHFFFAOYSA-N
MW211.20 g/mol
LogP-0.05
Rot. Bonds5

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

1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate (PubChem CID 87076756) has the molecular formula C7H18NO4P and a molecular weight of 211.20 g/mol. Its IUPAC name is 1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
PubChem CID87076756
Molecular FormulaC7H18NO4P
Molecular Weight211.20 g/mol
Exact Mass211.10
IUPAC Name1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
SMILESCCC(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C7H18NO4P/c1-5-7(6-8(2,3)4)12-13(9,10)11/h7H,5-6H2,1-4H3,(H-,9,10,11)
InChIKeyLUNCLNIYHUMRFU-UHFFFAOYSA-N
XLogP-0.05
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 5-0.05
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)hexan-2-yl hydrogen phosphate
CID 172844309
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
CID 150212741
[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
1,3-dihydroxypropan-2-yl hydrogen phosphate
CID 66557594
[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
2,6-dimethylheptan-4-yl hydrogen phosphate
CID 21117595
[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
trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003

Frequently Asked Questions

What is the IUPAC name of 1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate?
The IUPAC name of 1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate (CID 87076756) is 1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate.
What is the SMILES notation for 1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate?
The canonical SMILES for 1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate is CCC(C[N+](C)(C)C)OP(=O)([O-])O.
What is the InChIKey of 1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate?
The InChIKey is LUNCLNIYHUMRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18NO4P/c1-5-7(6-8(2,3)4)12-13(9,10)11/h7H,5-6H2,1-4H3,(H-,9,10,11).
What are the key properties of 1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate?
1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate has a molecular weight of 211.20 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate is sourced from PubChem (CID 87076756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).