2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide

C9H18Br2N2O — CID 118035543

IUPAC2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide
SMILESCCC(Br)C(=O)[NH+]1CCN(C)CC1.[Br-]
InChIInChI=1S/C9H17BrN2O.BrH/c1-3-8(10)9(13)12-6-4-11(2)5-7-12;/h8H,3-7H2,1-2H3;1H
InChIKeyWQNOKXLJMJDSNP-UHFFFAOYSA-N
MW330.06 g/mol
LogP-3.48
Rot. Bonds2

About 2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide

2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide (PubChem CID 118035543) has the molecular formula C9H18Br2N2O and a molecular weight of 330.06 g/mol. Its IUPAC name is 2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide.

Molecular Properties

Compound Name2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide
PubChem CID118035543
Molecular FormulaC9H18Br2N2O
Molecular Weight330.06 g/mol
Exact Mass327.98
IUPAC Name2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide
SMILESCCC(Br)C(=O)[NH+]1CCN(C)CC1.[Br-]
InChIInChI=1S/C9H17BrN2O.BrH/c1-3-8(10)9(13)12-6-4-11(2)5-7-12;/h8H,3-7H2,1-2H3;1H
InChIKeyWQNOKXLJMJDSNP-UHFFFAOYSA-N
XLogP-3.48
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 5-3.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide?
The IUPAC name of 2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide (CID 118035543) is 2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide.
What is the SMILES notation for 2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide?
The canonical SMILES for 2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide is CCC(Br)C(=O)[NH+]1CCN(C)CC1.[Br-].
What is the InChIKey of 2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide?
The InChIKey is WQNOKXLJMJDSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN2O.BrH/c1-3-8(10)9(13)12-6-4-11(2)5-7-12;/h8H,3-7H2,1-2H3;1H.
What are the key properties of 2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide?
2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide has a molecular weight of 330.06 g/mol, XLogP of -3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylpiperazin-1-ium-1-yl)butan-1-one bromide is sourced from PubChem (CID 118035543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).