1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide

C11H22BrN — CID 12005585

IUPAC1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide
SMILESCC(C)=CC[N+]1(C)CCCCC1.[Br-]
InChIInChI=1S/C11H22N.BrH/c1-11(2)7-10-12(3)8-5-4-6-9-12;/h7H,4-6,8-10H2,1-3H3;1H/q+1;/p-1
InChIKeyQKSHAOZSLUCLJQ-UHFFFAOYSA-M
MW248.21 g/mol
LogP-0.41
Rot. Bonds2

About 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide

1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide (PubChem CID 12005585) has the molecular formula C11H22BrN and a molecular weight of 248.21 g/mol. Its IUPAC name is 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide.

Molecular Properties

Compound Name1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide
PubChem CID12005585
Molecular FormulaC11H22BrN
Molecular Weight248.21 g/mol
Exact Mass247.09
IUPAC Name1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide
SMILESCC(C)=CC[N+]1(C)CCCCC1.[Br-]
InChIInChI=1S/C11H22N.BrH/c1-11(2)7-10-12(3)8-5-4-6-9-12;/h7H,4-6,8-10H2,1-3H3;1H/q+1;/p-1
InChIKeyQKSHAOZSLUCLJQ-UHFFFAOYSA-M
XLogP-0.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide?
The IUPAC name of 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide (CID 12005585) is 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide.
What is the SMILES notation for 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide?
The canonical SMILES for 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide is CC(C)=CC[N+]1(C)CCCCC1.[Br-].
What is the InChIKey of 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide?
The InChIKey is QKSHAOZSLUCLJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22N.BrH/c1-11(2)7-10-12(3)8-5-4-6-9-12;/h7H,4-6,8-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide?
1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide has a molecular weight of 248.21 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium bromide is sourced from PubChem (CID 12005585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).