(3-bromo-2-hydroxypropyl)-triethylazanium

C9H21BrNO+ — CID 22114462

IUPAC(3-bromo-2-hydroxypropyl)-triethylazanium
SMILESCC[N+](CC)(CC)CC(O)CBr
InChIInChI=1S/C9H21BrNO/c1-4-11(5-2,6-3)8-9(12)7-10/h9,12H,4-8H2,1-3H3/q+1
InChIKeyCNMOBBVPWQZHRP-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.62
Rot. Bonds6

About (3-bromo-2-hydroxypropyl)-triethylazanium

(3-bromo-2-hydroxypropyl)-triethylazanium (PubChem CID 22114462) has the molecular formula C9H21BrNO+ and a molecular weight of 239.18 g/mol. Its IUPAC name is (3-bromo-2-hydroxypropyl)-triethylazanium.

Molecular Properties

Compound Name(3-bromo-2-hydroxypropyl)-triethylazanium
PubChem CID22114462
Molecular FormulaC9H21BrNO+
Molecular Weight239.18 g/mol
Exact Mass238.08
IUPAC Name(3-bromo-2-hydroxypropyl)-triethylazanium
SMILESCC[N+](CC)(CC)CC(O)CBr
InChIInChI=1S/C9H21BrNO/c1-4-11(5-2,6-3)8-9(12)7-10/h9,12H,4-8H2,1-3H3/q+1
InChIKeyCNMOBBVPWQZHRP-UHFFFAOYSA-N
XLogP1.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3-bromo-2-hydroxypropyl)-triethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxypropyl)-triethylazanium?
The IUPAC name of (3-bromo-2-hydroxypropyl)-triethylazanium (CID 22114462) is (3-bromo-2-hydroxypropyl)-triethylazanium.
What is the SMILES notation for (3-bromo-2-hydroxypropyl)-triethylazanium?
The canonical SMILES for (3-bromo-2-hydroxypropyl)-triethylazanium is CC[N+](CC)(CC)CC(O)CBr.
What is the InChIKey of (3-bromo-2-hydroxypropyl)-triethylazanium?
The InChIKey is CNMOBBVPWQZHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21BrNO/c1-4-11(5-2,6-3)8-9(12)7-10/h9,12H,4-8H2,1-3H3/q+1.
What are the key properties of (3-bromo-2-hydroxypropyl)-triethylazanium?
(3-bromo-2-hydroxypropyl)-triethylazanium has a molecular weight of 239.18 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxypropyl)-triethylazanium is sourced from PubChem (CID 22114462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).