2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide

C9H19Br2NO2 — CID 90374778

IUPAC2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide
SMILESCCC(Br)C(=O)OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H19BrNO2.BrH/c1-5-8(10)9(12)13-7-6-11(2,3)4;/h8H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyOHZUQEIHALSTOQ-UHFFFAOYSA-M
MW333.06 g/mol
LogP-1.59
Rot. Bonds5

About 2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide

2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide (PubChem CID 90374778) has the molecular formula C9H19Br2NO2 and a molecular weight of 333.06 g/mol. Its IUPAC name is 2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide.

Molecular Properties

Compound Name2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide
PubChem CID90374778
Molecular FormulaC9H19Br2NO2
Molecular Weight333.06 g/mol
Exact Mass330.98
IUPAC Name2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide
SMILESCCC(Br)C(=O)OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C9H19BrNO2.BrH/c1-5-8(10)9(12)13-7-6-11(2,3)4;/h8H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyOHZUQEIHALSTOQ-UHFFFAOYSA-M
XLogP-1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.06
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
heptyl 2-bromobutanoate
CID 527510
trimethyl-[2-(2-sulfobutanoyloxy)ethyl]azanium
CID 175376456
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium
CID 20759371
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
CID 175886232
2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride
CID 91142692
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium
CID 2009
trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
CID 59149018

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide?
The IUPAC name of 2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide (CID 90374778) is 2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide.
What is the SMILES notation for 2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide?
The canonical SMILES for 2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide is CCC(Br)C(=O)OCC[N+](C)(C)C.[Br-].
What is the InChIKey of 2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide?
The InChIKey is OHZUQEIHALSTOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19BrNO2.BrH/c1-5-8(10)9(12)13-7-6-11(2,3)4;/h8H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide?
2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide has a molecular weight of 333.06 g/mol, XLogP of -1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide is sourced from PubChem (CID 90374778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).