[1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate

C15H26NO6P — CID 67940974

IUPAC[1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate
SMILESCC(COC(C[N+](C)(C)C)OP(=O)([O-])O)OCc1ccccc1
InChIInChI=1S/C15H26NO6P/c1-13(20-12-14-8-6-5-7-9-14)11-21-15(10-16(2,3)4)22-23(17,18)19/h5-9,13,15H,10-12H2,1-4H3,(H-,17,18,19)
InChIKeyDMCWDZAIGLOFJX-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.12
Rot. Bonds10

About [1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate

[1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate (PubChem CID 67940974) has the molecular formula C15H26NO6P and a molecular weight of 347.35 g/mol. Its IUPAC name is [1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate.

Molecular Properties

Compound Name[1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate
PubChem CID67940974
Molecular FormulaC15H26NO6P
Molecular Weight347.35 g/mol
Exact Mass347.15
IUPAC Name[1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate
SMILESCC(COC(C[N+](C)(C)C)OP(=O)([O-])O)OCc1ccccc1
InChIInChI=1S/C15H26NO6P/c1-13(20-12-14-8-6-5-7-9-14)11-21-15(10-16(2,3)4)22-23(17,18)19/h5-9,13,15H,10-12H2,1-4H3,(H-,17,18,19)
InChIKeyDMCWDZAIGLOFJX-UHFFFAOYSA-N
XLogP1.12
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate?
The IUPAC name of [1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate (CID 67940974) is [1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate.
What is the SMILES notation for [1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate?
The canonical SMILES for [1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate is CC(COC(C[N+](C)(C)C)OP(=O)([O-])O)OCc1ccccc1.
What is the InChIKey of [1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate?
The InChIKey is DMCWDZAIGLOFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26NO6P/c1-13(20-12-14-8-6-5-7-9-14)11-21-15(10-16(2,3)4)22-23(17,18)19/h5-9,13,15H,10-12H2,1-4H3,(H-,17,18,19).
What are the key properties of [1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate?
[1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate has a molecular weight of 347.35 g/mol, XLogP of 1.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenylmethoxypropoxy)-2-(trimethylazaniumyl)ethyl] hydrogen phosphate is sourced from PubChem (CID 67940974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).