1-(1-bromohexyl)-1-methylpiperidin-1-ium

C12H25BrN+ — CID 157020802

IUPAC1-(1-bromohexyl)-1-methylpiperidin-1-ium
SMILESCCCCCC(Br)[N+]1(C)CCCCC1
InChIInChI=1S/C12H25BrN/c1-3-4-6-9-12(13)14(2)10-7-5-8-11-14/h12H,3-11H2,1-2H3/q+1
InChIKeyQPKMJJPIIKNHTN-UHFFFAOYSA-N
MW263.24 g/mol
LogP3.92
Rot. Bonds5

About 1-(1-bromohexyl)-1-methylpiperidin-1-ium

1-(1-bromohexyl)-1-methylpiperidin-1-ium (PubChem CID 157020802) has the molecular formula C12H25BrN+ and a molecular weight of 263.24 g/mol. Its IUPAC name is 1-(1-bromohexyl)-1-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-(1-bromohexyl)-1-methylpiperidin-1-ium
PubChem CID157020802
Molecular FormulaC12H25BrN+
Molecular Weight263.24 g/mol
Exact Mass262.12
IUPAC Name1-(1-bromohexyl)-1-methylpiperidin-1-ium
SMILESCCCCCC(Br)[N+]1(C)CCCCC1
InChIInChI=1S/C12H25BrN/c1-3-4-6-9-12(13)14(2)10-7-5-8-11-14/h12H,3-11H2,1-2H3/q+1
InChIKeyQPKMJJPIIKNHTN-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-(1-bromohexyl)-1-methylpiperidin-1-ium?
The IUPAC name of 1-(1-bromohexyl)-1-methylpiperidin-1-ium (CID 157020802) is 1-(1-bromohexyl)-1-methylpiperidin-1-ium.
What is the SMILES notation for 1-(1-bromohexyl)-1-methylpiperidin-1-ium?
The canonical SMILES for 1-(1-bromohexyl)-1-methylpiperidin-1-ium is CCCCCC(Br)[N+]1(C)CCCCC1.
What is the InChIKey of 1-(1-bromohexyl)-1-methylpiperidin-1-ium?
The InChIKey is QPKMJJPIIKNHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrN/c1-3-4-6-9-12(13)14(2)10-7-5-8-11-14/h12H,3-11H2,1-2H3/q+1.
What are the key properties of 1-(1-bromohexyl)-1-methylpiperidin-1-ium?
1-(1-bromohexyl)-1-methylpiperidin-1-ium has a molecular weight of 263.24 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromohexyl)-1-methylpiperidin-1-ium is sourced from PubChem (CID 157020802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).