2-butanoyloxyethyl(trimethyl)azanium bromide

C9H20BrNO2 — CID 3015030

IUPAC2-butanoyloxyethyl(trimethyl)azanium bromide
SMILESCCCC(=O)OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H20NO2.BrH/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyRPYPSMVHOUZJIP-UHFFFAOYSA-M
MW254.17 g/mol
LogP-1.96
Rot. Bonds5

About 2-butanoyloxyethyl(trimethyl)azanium bromide

2-butanoyloxyethyl(trimethyl)azanium bromide (PubChem CID 3015030) has the molecular formula C9H20BrNO2 and a molecular weight of 254.17 g/mol. Its IUPAC name is 2-butanoyloxyethyl(trimethyl)azanium bromide.

Molecular Properties

Compound Name2-butanoyloxyethyl(trimethyl)azanium bromide
PubChem CID3015030
Molecular FormulaC9H20BrNO2
Molecular Weight254.17 g/mol
Exact Mass253.07
IUPAC Name2-butanoyloxyethyl(trimethyl)azanium bromide
SMILESCCCC(=O)OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H20NO2.BrH/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyRPYPSMVHOUZJIP-UHFFFAOYSA-M
XLogP-1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyloxyethyl(trimethyl)azanium bromide?
The IUPAC name of 2-butanoyloxyethyl(trimethyl)azanium bromide (CID 3015030) is 2-butanoyloxyethyl(trimethyl)azanium bromide.
What is the SMILES notation for 2-butanoyloxyethyl(trimethyl)azanium bromide?
The canonical SMILES for 2-butanoyloxyethyl(trimethyl)azanium bromide is CCCC(=O)OCC[N+](C)(C)C.[Br-].
What is the InChIKey of 2-butanoyloxyethyl(trimethyl)azanium bromide?
The InChIKey is RPYPSMVHOUZJIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO2.BrH/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-butanoyloxyethyl(trimethyl)azanium bromide?
2-butanoyloxyethyl(trimethyl)azanium bromide has a molecular weight of 254.17 g/mol, XLogP of -1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyloxyethyl(trimethyl)azanium bromide is sourced from PubChem (CID 3015030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).