1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium

C13H20N+ — CID 123533877

IUPAC1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium
SMILESC=CC1=C(C)[N+](C)(CC=CC)C(C)=C1
InChIInChI=1S/C13H20N/c1-6-8-9-14(5)11(3)10-13(7-2)12(14)4/h6-8,10H,2,9H2,1,3-5H3/q+1
InChIKeyBCGVLKUNNYXSIH-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.39
Rot. Bonds3

About 1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium

1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium (PubChem CID 123533877) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium.

Molecular Properties

Compound Name1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium
PubChem CID123533877
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium
SMILESC=CC1=C(C)[N+](C)(CC=CC)C(C)=C1
InChIInChI=1S/C13H20N/c1-6-8-9-14(5)11(3)10-13(7-2)12(14)4/h6-8,10H,2,9H2,1,3-5H3/q+1
InChIKeyBCGVLKUNNYXSIH-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.39
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-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium?
The IUPAC name of 1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium (CID 123533877) is 1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium.
What is the SMILES notation for 1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium?
The canonical SMILES for 1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium is C=CC1=C(C)[N+](C)(CC=CC)C(C)=C1.
What is the InChIKey of 1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium?
The InChIKey is BCGVLKUNNYXSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N/c1-6-8-9-14(5)11(3)10-13(7-2)12(14)4/h6-8,10H,2,9H2,1,3-5H3/q+1.
What are the key properties of 1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium?
1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium has a molecular weight of 190.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-3-ethenyl-1,2,5-trimethylpyrrol-1-ium is sourced from PubChem (CID 123533877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).