2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium

C9H19BrN+ — CID 12567866

IUPAC2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium
SMILESCC(C)=CC[N+](C)(C)CCBr
InChIInChI=1S/C9H19BrN/c1-9(2)5-7-11(3,4)8-6-10/h5H,6-8H2,1-4H3/q+1
InChIKeyLJGBFUDIAGCQQE-UHFFFAOYSA-N
MW221.16 g/mol
LogP2.42
Rot. Bonds4

About 2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium

2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium (PubChem CID 12567866) has the molecular formula C9H19BrN+ and a molecular weight of 221.16 g/mol. Its IUPAC name is 2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium.

Molecular Properties

Compound Name2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium
PubChem CID12567866
Molecular FormulaC9H19BrN+
Molecular Weight221.16 g/mol
Exact Mass220.07
IUPAC Name2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium
SMILESCC(C)=CC[N+](C)(C)CCBr
InChIInChI=1S/C9H19BrN/c1-9(2)5-7-11(3,4)8-6-10/h5H,6-8H2,1-4H3/q+1
InChIKeyLJGBFUDIAGCQQE-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium?
The IUPAC name of 2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium (CID 12567866) is 2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium.
What is the SMILES notation for 2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium?
The canonical SMILES for 2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium is CC(C)=CC[N+](C)(C)CCBr.
What is the InChIKey of 2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium?
The InChIKey is LJGBFUDIAGCQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrN/c1-9(2)5-7-11(3,4)8-6-10/h5H,6-8H2,1-4H3/q+1.
What are the key properties of 2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium?
2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium has a molecular weight of 221.16 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-dimethyl-(3-methylbut-2-enyl)azanium is sourced from PubChem (CID 12567866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).