5-ethyl-1-methyl-2H-pyrrol-1-ium

C7H12N+ — CID 20749702

IUPAC5-ethyl-1-methyl-2H-pyrrol-1-ium
SMILESCCC1=[N+](C)CC=C1
InChIInChI=1S/C7H12N/c1-3-7-5-4-6-8(7)2/h4-5H,3,6H2,1-2H3/q+1
InChIKeyRYLGPGWLHDEDFX-UHFFFAOYSA-N
MW110.18 g/mol
LogP1.05
Rot. Bonds1

About 5-ethyl-1-methyl-2H-pyrrol-1-ium

5-ethyl-1-methyl-2H-pyrrol-1-ium (PubChem CID 20749702) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is 5-ethyl-1-methyl-2H-pyrrol-1-ium.

Molecular Properties

Compound Name5-ethyl-1-methyl-2H-pyrrol-1-ium
PubChem CID20749702
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Name5-ethyl-1-methyl-2H-pyrrol-1-ium
SMILESCCC1=[N+](C)CC=C1
InChIInChI=1S/C7H12N/c1-3-7-5-4-6-8(7)2/h4-5H,3,6H2,1-2H3/q+1
InChIKeyRYLGPGWLHDEDFX-UHFFFAOYSA-N
XLogP1.05
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-methyl-2H-pyrrol-1-ium?
The IUPAC name of 5-ethyl-1-methyl-2H-pyrrol-1-ium (CID 20749702) is 5-ethyl-1-methyl-2H-pyrrol-1-ium.
What is the SMILES notation for 5-ethyl-1-methyl-2H-pyrrol-1-ium?
The canonical SMILES for 5-ethyl-1-methyl-2H-pyrrol-1-ium is CCC1=[N+](C)CC=C1.
What is the InChIKey of 5-ethyl-1-methyl-2H-pyrrol-1-ium?
The InChIKey is RYLGPGWLHDEDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N/c1-3-7-5-4-6-8(7)2/h4-5H,3,6H2,1-2H3/q+1.
What are the key properties of 5-ethyl-1-methyl-2H-pyrrol-1-ium?
5-ethyl-1-methyl-2H-pyrrol-1-ium has a molecular weight of 110.18 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-methyl-2H-pyrrol-1-ium is sourced from PubChem (CID 20749702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).