1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium

C9H18N+ — CID 18319178

IUPAC1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium
SMILESC/C=C/C[N+]1(C)CCCC1
InChIInChI=1S/C9H18N/c1-3-4-7-10(2)8-5-6-9-10/h3-4H,5-9H2,1-2H3/q+1/b4-3+
InChIKeyVQTJGLKGRREFSQ-ONEGZZNKSA-N
MW140.25 g/mol
LogP1.80
Rot. Bonds2

About 1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium

1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium (PubChem CID 18319178) has the molecular formula C9H18N+ and a molecular weight of 140.25 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium
PubChem CID18319178
Molecular FormulaC9H18N+
Molecular Weight140.25 g/mol
Exact Mass140.14
IUPAC Name1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium
SMILESC/C=C/C[N+]1(C)CCCC1
InChIInChI=1S/C9H18N/c1-3-4-7-10(2)8-5-6-9-10/h3-4H,5-9H2,1-2H3/q+1/b4-3+
InChIKeyVQTJGLKGRREFSQ-ONEGZZNKSA-N
XLogP1.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 51.80
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-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium (CID 18319178) is 1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium is C/C=C/C[N+]1(C)CCCC1.
What is the InChIKey of 1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium?
The InChIKey is VQTJGLKGRREFSQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H18N/c1-3-4-7-10(2)8-5-6-9-10/h3-4H,5-9H2,1-2H3/q+1/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium?
1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium has a molecular weight of 140.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 18319178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).