1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane

C7H14N+ — CID 163445124

IUPAC1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane
SMILESCCCC12C[N+]1(C)C2
InChIInChI=1S/C7H14N/c1-3-4-7-5-8(7,2)6-7/h3-6H2,1-2H3/q+1
InChIKeyCJTMNNYLKPQORP-UHFFFAOYSA-N
MW112.20 g/mol
LogP1.00
Rot. Bonds2

About 1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane

1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane (PubChem CID 163445124) has the molecular formula C7H14N+ and a molecular weight of 112.20 g/mol. Its IUPAC name is 1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane.

Molecular Properties

Compound Name1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane
PubChem CID163445124
Molecular FormulaC7H14N+
Molecular Weight112.20 g/mol
Exact Mass112.11
IUPAC Name1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane
SMILESCCCC12C[N+]1(C)C2
InChIInChI=1S/C7H14N/c1-3-4-7-5-8(7,2)6-7/h3-6H2,1-2H3/q+1
InChIKeyCJTMNNYLKPQORP-UHFFFAOYSA-N
XLogP1.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane?
The IUPAC name of 1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane (CID 163445124) is 1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane.
What is the SMILES notation for 1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane?
The canonical SMILES for 1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane is CCCC12C[N+]1(C)C2.
What is the InChIKey of 1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane?
The InChIKey is CJTMNNYLKPQORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N/c1-3-4-7-5-8(7,2)6-7/h3-6H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane?
1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane has a molecular weight of 112.20 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-1-azoniabicyclo[1.1.0]butane is sourced from PubChem (CID 163445124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).