[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate

C17H25NO4P+ — CID 66827995

IUPAC[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate
SMILESO=C(OP)OC1C[N+]2(CCCOc3ccccc3)CCC1CC2
InChIInChI=1S/C17H25NO4P/c19-17(22-23)21-16-13-18(10-7-14(16)8-11-18)9-4-12-20-15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13,23H2/q+1
InChIKeyYNHQDOROTBJRNP-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.01
Rot. Bonds6

About [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate

[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate (PubChem CID 66827995) has the molecular formula C17H25NO4P+ and a molecular weight of 338.36 g/mol. Its IUPAC name is [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate.

Molecular Properties

Compound Name[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate
PubChem CID66827995
Molecular FormulaC17H25NO4P+
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate
SMILESO=C(OP)OC1C[N+]2(CCCOc3ccccc3)CCC1CC2
InChIInChI=1S/C17H25NO4P/c19-17(22-23)21-16-13-18(10-7-14(16)8-11-18)9-4-12-20-15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13,23H2/q+1
InChIKeyYNHQDOROTBJRNP-UHFFFAOYSA-N
XLogP3.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 56667295
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 10303956
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
CID 18456758
bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
CID 66627963
[1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 158141087
[1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 161284963
1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol
CID 169425228
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate
CID 46841523
[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
CID 68592405
[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 67310760
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate
CID 69277352

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate?
The IUPAC name of [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate (CID 66827995) is [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate.
What is the SMILES notation for [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate?
The canonical SMILES for [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate is O=C(OP)OC1C[N+]2(CCCOc3ccccc3)CCC1CC2.
What is the InChIKey of [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate?
The InChIKey is YNHQDOROTBJRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4P/c19-17(22-23)21-16-13-18(10-7-14(16)8-11-18)9-4-12-20-15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13,23H2/q+1.
What are the key properties of [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate?
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate has a molecular weight of 338.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate is sourced from PubChem (CID 66827995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).