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

C8H18BrIN2 — CID 21465026

IUPAC1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide
SMILESCN1CC[N+](C)(CCBr)CC1.[I-]
InChIInChI=1S/C8H18BrN2.HI/c1-10-4-7-11(2,6-3-9)8-5-10;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyCVQZPKCRCDSHHK-UHFFFAOYSA-M
MW349.05 g/mol
LogP-2.22
Rot. Bonds2

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

1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide (PubChem CID 21465026) has the molecular formula C8H18BrIN2 and a molecular weight of 349.05 g/mol. Its IUPAC name is 1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide.

Molecular Properties

Compound Name1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide
PubChem CID21465026
Molecular FormulaC8H18BrIN2
Molecular Weight349.05 g/mol
Exact Mass347.97
IUPAC Name1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide
SMILESCN1CC[N+](C)(CCBr)CC1.[I-]
InChIInChI=1S/C8H18BrN2.HI/c1-10-4-7-11(2,6-3-9)8-5-10;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyCVQZPKCRCDSHHK-UHFFFAOYSA-M
XLogP-2.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.05
LogP ≤ 5-2.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide?
The IUPAC name of 1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide (CID 21465026) is 1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide.
What is the SMILES notation for 1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide?
The canonical SMILES for 1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide is CN1CC[N+](C)(CCBr)CC1.[I-].
What is the InChIKey of 1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide?
The InChIKey is CVQZPKCRCDSHHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18BrN2.HI/c1-10-4-7-11(2,6-3-9)8-5-10;/h3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide?
1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide has a molecular weight of 349.05 g/mol, XLogP of -2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-1,4-dimethylpiperazin-1-ium iodide is sourced from PubChem (CID 21465026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).