3-bromopropyl-diethyl-(2-methylpropyl)azanium

C11H25BrN+ — CID 88741200

IUPAC3-bromopropyl-diethyl-(2-methylpropyl)azanium
SMILESCC[N+](CC)(CCCBr)CC(C)C
InChIInChI=1S/C11H25BrN/c1-5-13(6-2,9-7-8-12)10-11(3)4/h11H,5-10H2,1-4H3/q+1
InChIKeyMEQYNXLJYGFUGK-UHFFFAOYSA-N
MW251.23 g/mol
LogP3.28
Rot. Bonds7

About 3-bromopropyl-diethyl-(2-methylpropyl)azanium

3-bromopropyl-diethyl-(2-methylpropyl)azanium (PubChem CID 88741200) has the molecular formula C11H25BrN+ and a molecular weight of 251.23 g/mol. Its IUPAC name is 3-bromopropyl-diethyl-(2-methylpropyl)azanium.

Molecular Properties

Compound Name3-bromopropyl-diethyl-(2-methylpropyl)azanium
PubChem CID88741200
Molecular FormulaC11H25BrN+
Molecular Weight251.23 g/mol
Exact Mass250.12
IUPAC Name3-bromopropyl-diethyl-(2-methylpropyl)azanium
SMILESCC[N+](CC)(CCCBr)CC(C)C
InChIInChI=1S/C11H25BrN/c1-5-13(6-2,9-7-8-12)10-11(3)4/h11H,5-10H2,1-4H3/q+1
InChIKeyMEQYNXLJYGFUGK-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 53.28
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-diethyl-(2-methylpropyl)azanium?
The IUPAC name of 3-bromopropyl-diethyl-(2-methylpropyl)azanium (CID 88741200) is 3-bromopropyl-diethyl-(2-methylpropyl)azanium.
What is the SMILES notation for 3-bromopropyl-diethyl-(2-methylpropyl)azanium?
The canonical SMILES for 3-bromopropyl-diethyl-(2-methylpropyl)azanium is CC[N+](CC)(CCCBr)CC(C)C.
What is the InChIKey of 3-bromopropyl-diethyl-(2-methylpropyl)azanium?
The InChIKey is MEQYNXLJYGFUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25BrN/c1-5-13(6-2,9-7-8-12)10-11(3)4/h11H,5-10H2,1-4H3/q+1.
What are the key properties of 3-bromopropyl-diethyl-(2-methylpropyl)azanium?
3-bromopropyl-diethyl-(2-methylpropyl)azanium has a molecular weight of 251.23 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl-diethyl-(2-methylpropyl)azanium is sourced from PubChem (CID 88741200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).