3-bromopropyl(triethyl)azanium

C9H21BrN+ — CID 4092088

IUPAC3-bromopropyl(triethyl)azanium
SMILESCC[N+](CC)(CC)CCCBr
InChIInChI=1S/C9H21BrN/c1-4-11(5-2,6-3)9-7-8-10/h4-9H2,1-3H3/q+1
InChIKeyLZJJLZXZYBOMOD-UHFFFAOYSA-N
MW223.18 g/mol
LogP2.65
Rot. Bonds6

About 3-bromopropyl(triethyl)azanium

3-bromopropyl(triethyl)azanium (PubChem CID 4092088) has the molecular formula C9H21BrN+ and a molecular weight of 223.18 g/mol. Its IUPAC name is 3-bromopropyl(triethyl)azanium.

Molecular Properties

Compound Name3-bromopropyl(triethyl)azanium
PubChem CID4092088
Molecular FormulaC9H21BrN+
Molecular Weight223.18 g/mol
Exact Mass222.09
IUPAC Name3-bromopropyl(triethyl)azanium
SMILESCC[N+](CC)(CC)CCCBr
InChIInChI=1S/C9H21BrN/c1-4-11(5-2,6-3)9-7-8-10/h4-9H2,1-3H3/q+1
InChIKeyLZJJLZXZYBOMOD-UHFFFAOYSA-N
XLogP2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl(triethyl)azanium?
The IUPAC name of 3-bromopropyl(triethyl)azanium (CID 4092088) is 3-bromopropyl(triethyl)azanium.
What is the SMILES notation for 3-bromopropyl(triethyl)azanium?
The canonical SMILES for 3-bromopropyl(triethyl)azanium is CC[N+](CC)(CC)CCCBr.
What is the InChIKey of 3-bromopropyl(triethyl)azanium?
The InChIKey is LZJJLZXZYBOMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21BrN/c1-4-11(5-2,6-3)9-7-8-10/h4-9H2,1-3H3/q+1.
What are the key properties of 3-bromopropyl(triethyl)azanium?
3-bromopropyl(triethyl)azanium has a molecular weight of 223.18 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl(triethyl)azanium is sourced from PubChem (CID 4092088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).