1-but-1-en-2-yl-1-methylazetidin-1-ium

C8H16N+ — CID 163414632

IUPAC1-but-1-en-2-yl-1-methylazetidin-1-ium
SMILESC=C(CC)[N+]1(C)CCC1
InChIInChI=1S/C8H16N/c1-4-8(2)9(3)6-5-7-9/h2,4-7H2,1,3H3/q+1
InChIKeyMPXOLHQRPPVUSZ-UHFFFAOYSA-N
MW126.22 g/mol
LogP1.76
Rot. Bonds2

About 1-but-1-en-2-yl-1-methylazetidin-1-ium

1-but-1-en-2-yl-1-methylazetidin-1-ium (PubChem CID 163414632) has the molecular formula C8H16N+ and a molecular weight of 126.22 g/mol. Its IUPAC name is 1-but-1-en-2-yl-1-methylazetidin-1-ium.

Molecular Properties

Compound Name1-but-1-en-2-yl-1-methylazetidin-1-ium
PubChem CID163414632
Molecular FormulaC8H16N+
Molecular Weight126.22 g/mol
Exact Mass126.13
IUPAC Name1-but-1-en-2-yl-1-methylazetidin-1-ium
SMILESC=C(CC)[N+]1(C)CCC1
InChIInChI=1S/C8H16N/c1-4-8(2)9(3)6-5-7-9/h2,4-7H2,1,3H3/q+1
InChIKeyMPXOLHQRPPVUSZ-UHFFFAOYSA-N
XLogP1.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 51.76
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-but-1-en-2-yl-1-methylazetidin-1-ium?
The IUPAC name of 1-but-1-en-2-yl-1-methylazetidin-1-ium (CID 163414632) is 1-but-1-en-2-yl-1-methylazetidin-1-ium.
What is the SMILES notation for 1-but-1-en-2-yl-1-methylazetidin-1-ium?
The canonical SMILES for 1-but-1-en-2-yl-1-methylazetidin-1-ium is C=C(CC)[N+]1(C)CCC1.
What is the InChIKey of 1-but-1-en-2-yl-1-methylazetidin-1-ium?
The InChIKey is MPXOLHQRPPVUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N/c1-4-8(2)9(3)6-5-7-9/h2,4-7H2,1,3H3/q+1.
What are the key properties of 1-but-1-en-2-yl-1-methylazetidin-1-ium?
1-but-1-en-2-yl-1-methylazetidin-1-ium has a molecular weight of 126.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-2-yl-1-methylazetidin-1-ium is sourced from PubChem (CID 163414632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).