1-butyl-1-methylpiperidin-1-ium bromide

C10H22BrN — CID 19838382

IUPAC1-butyl-1-methylpiperidin-1-ium bromide
SMILESCCCC[N+]1(C)CCCCC1.[Br-]
InChIInChI=1S/C10H22N.BrH/c1-3-4-8-11(2)9-6-5-7-10-11;/h3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyWYABBCZMFVULEF-UHFFFAOYSA-M
MW236.20 g/mol
LogP-0.58
Rot. Bonds3

About 1-butyl-1-methylpiperidin-1-ium bromide

1-butyl-1-methylpiperidin-1-ium bromide (PubChem CID 19838382) has the molecular formula C10H22BrN and a molecular weight of 236.20 g/mol. Its IUPAC name is 1-butyl-1-methylpiperidin-1-ium bromide.

Molecular Properties

Compound Name1-butyl-1-methylpiperidin-1-ium bromide
PubChem CID19838382
Molecular FormulaC10H22BrN
Molecular Weight236.20 g/mol
Exact Mass235.09
IUPAC Name1-butyl-1-methylpiperidin-1-ium bromide
SMILESCCCC[N+]1(C)CCCCC1.[Br-]
InChIInChI=1S/C10H22N.BrH/c1-3-4-8-11(2)9-6-5-7-10-11;/h3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyWYABBCZMFVULEF-UHFFFAOYSA-M
XLogP-0.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpiperidin-1-ium bromide?
The IUPAC name of 1-butyl-1-methylpiperidin-1-ium bromide (CID 19838382) is 1-butyl-1-methylpiperidin-1-ium bromide.
What is the SMILES notation for 1-butyl-1-methylpiperidin-1-ium bromide?
The canonical SMILES for 1-butyl-1-methylpiperidin-1-ium bromide is CCCC[N+]1(C)CCCCC1.[Br-].
What is the InChIKey of 1-butyl-1-methylpiperidin-1-ium bromide?
The InChIKey is WYABBCZMFVULEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22N.BrH/c1-3-4-8-11(2)9-6-5-7-10-11;/h3-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpiperidin-1-ium bromide?
1-butyl-1-methylpiperidin-1-ium bromide has a molecular weight of 236.20 g/mol, XLogP of -0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpiperidin-1-ium bromide is sourced from PubChem (CID 19838382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).