4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium

C8H18BrN2+ — CID 21465034

IUPAC4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium
SMILESC[N+]1(C)CCN(CCBr)CC1
InChIInChI=1S/C8H18BrN2/c1-11(2)7-5-10(4-3-9)6-8-11/h3-8H2,1-2H3/q+1
InChIKeyWWYSOHASUFJTBW-UHFFFAOYSA-N
MW222.15 g/mol
LogP0.77
Rot. Bonds2

About 4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium

4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium (PubChem CID 21465034) has the molecular formula C8H18BrN2+ and a molecular weight of 222.15 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium.

Molecular Properties

Compound Name4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium
PubChem CID21465034
Molecular FormulaC8H18BrN2+
Molecular Weight222.15 g/mol
Exact Mass221.06
IUPAC Name4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium
SMILESC[N+]1(C)CCN(CCBr)CC1
InChIInChI=1S/C8H18BrN2/c1-11(2)7-5-10(4-3-9)6-8-11/h3-8H2,1-2H3/q+1
InChIKeyWWYSOHASUFJTBW-UHFFFAOYSA-N
XLogP0.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.15
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium?
The IUPAC name of 4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium (CID 21465034) is 4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium.
What is the SMILES notation for 4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium?
The canonical SMILES for 4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium is C[N+]1(C)CCN(CCBr)CC1.
What is the InChIKey of 4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium?
The InChIKey is WWYSOHASUFJTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrN2/c1-11(2)7-5-10(4-3-9)6-8-11/h3-8H2,1-2H3/q+1.
What are the key properties of 4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium?
4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium has a molecular weight of 222.15 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1,1-dimethylpiperazin-1-ium is sourced from PubChem (CID 21465034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).