1-methyl-1-(113C)methylpyrrolidin-1-ium

C6H14N+ — CID 134927046

IUPAC1-methyl-1-(113C)methylpyrrolidin-1-ium
SMILESC[N+]1([13CH3])CCCC1
InChIInChI=1S/C6H14N/c1-7(2)5-3-4-6-7/h3-6H2,1-2H3/q+1/i1+1
InChIKeyGARJMFRQLMUUDD-OUBTZVSYSA-N
MW101.18 g/mol
LogP0.86
Rot. Bonds

About 1-methyl-1-(113C)methylpyrrolidin-1-ium

1-methyl-1-(113C)methylpyrrolidin-1-ium (PubChem CID 134927046) has the molecular formula C6H14N+ and a molecular weight of 101.18 g/mol. Its IUPAC name is 1-methyl-1-(113C)methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(113C)methylpyrrolidin-1-ium
PubChem CID134927046
Molecular FormulaC6H14N+
Molecular Weight101.18 g/mol
Exact Mass101.12
IUPAC Name1-methyl-1-(113C)methylpyrrolidin-1-ium
SMILESC[N+]1([13CH3])CCCC1
InChIInChI=1S/C6H14N/c1-7(2)5-3-4-6-7/h3-6H2,1-2H3/q+1/i1+1
InChIKeyGARJMFRQLMUUDD-OUBTZVSYSA-N
XLogP0.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.18
LogP ≤ 50.86
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-methyl-1-(113C)methylpyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-(113C)methylpyrrolidin-1-ium (CID 134927046) is 1-methyl-1-(113C)methylpyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-(113C)methylpyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-(113C)methylpyrrolidin-1-ium is C[N+]1([13CH3])CCCC1.
What is the InChIKey of 1-methyl-1-(113C)methylpyrrolidin-1-ium?
The InChIKey is GARJMFRQLMUUDD-OUBTZVSYSA-N. The full InChI is InChI=1S/C6H14N/c1-7(2)5-3-4-6-7/h3-6H2,1-2H3/q+1/i1+1.
What are the key properties of 1-methyl-1-(113C)methylpyrrolidin-1-ium?
1-methyl-1-(113C)methylpyrrolidin-1-ium has a molecular weight of 101.18 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(113C)methylpyrrolidin-1-ium is sourced from PubChem (CID 134927046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).