2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium

C12H28NO3+ — CID 171500772

IUPAC2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium
SMILESCCCCO[C@H](C)COOCC[N+](C)(C)C
InChIInChI=1S/C12H28NO3/c1-6-7-9-14-12(2)11-16-15-10-8-13(3,4)5/h12H,6-11H2,1-5H3/q+1/t12-/m1/s1
InChIKeyQQXUDEAYCLSEIC-GFCCVEGCSA-N
MW234.36 g/mol
LogP1.85
Rot. Bonds10

About 2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium

2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium (PubChem CID 171500772) has the molecular formula C12H28NO3+ and a molecular weight of 234.36 g/mol. Its IUPAC name is 2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium
PubChem CID171500772
Molecular FormulaC12H28NO3+
Molecular Weight234.36 g/mol
Exact Mass234.21
IUPAC Name2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium
SMILESCCCCO[C@H](C)COOCC[N+](C)(C)C
InChIInChI=1S/C12H28NO3/c1-6-7-9-14-12(2)11-16-15-10-8-13(3,4)5/h12H,6-11H2,1-5H3/q+1/t12-/m1/s1
InChIKeyQQXUDEAYCLSEIC-GFCCVEGCSA-N
XLogP1.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(1-octylperoxypropan-2-yloxy)propan-1-amine
CID 87468732
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-butoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 88651680
2-butoxyhexane;ethane
CID 144590910
1-(2-hexoxypropoxy)hexane
CID 71353992
1-(1-propoxypropan-2-yloxy)pentane
CID 154093458
1-[1-[2-(2-methylprop-2-enoxy)ethoxy]propan-2-yloxy]butane
CID 58362293
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]hexane
CID 140766817
2-propoxy-1-[2-(2-propoxypropoxy)ethoxy]propane
CID 87065837
1-[1-[1-[1-(1-hexoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]decane
CID 150016958
1-[2-(2-decoxypropoxy)propoxy]decane
CID 19693399
2-(2-butoxypropoxy)propyl octadecanoate
CID 87698050
1-butylperoxybutane
CID 159275797

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium?
The IUPAC name of 2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium (CID 171500772) is 2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium?
The canonical SMILES for 2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium is CCCCO[C@H](C)COOCC[N+](C)(C)C.
What is the InChIKey of 2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium?
The InChIKey is QQXUDEAYCLSEIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H28NO3/c1-6-7-9-14-12(2)11-16-15-10-8-13(3,4)5/h12H,6-11H2,1-5H3/q+1/t12-/m1/s1.
What are the key properties of 2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium?
2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium has a molecular weight of 234.36 g/mol, XLogP of 1.85, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-butoxypropyl]peroxyethyl-trimethylazanium is sourced from PubChem (CID 171500772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).