4-ethyl-5-methyl-3H-pyrrol-1-ium

C7H12N+ — CID 20767299

IUPAC4-ethyl-5-methyl-3H-pyrrol-1-ium
SMILESCCC1=C(C)[NH+]=CC1
InChIInChI=1S/C7H11N/c1-3-7-4-5-8-6(7)2/h5H,3-4H2,1-2H3/p+1
InChIKeyHTBSWLPGVWBHJQ-UHFFFAOYSA-O
MW110.18 g/mol
LogP0.23
Rot. Bonds1

About 4-ethyl-5-methyl-3H-pyrrol-1-ium

4-ethyl-5-methyl-3H-pyrrol-1-ium (PubChem CID 20767299) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is 4-ethyl-5-methyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name4-ethyl-5-methyl-3H-pyrrol-1-ium
PubChem CID20767299
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Name4-ethyl-5-methyl-3H-pyrrol-1-ium
SMILESCCC1=C(C)[NH+]=CC1
InChIInChI=1S/C7H11N/c1-3-7-4-5-8-6(7)2/h5H,3-4H2,1-2H3/p+1
InChIKeyHTBSWLPGVWBHJQ-UHFFFAOYSA-O
XLogP0.23
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-3H-pyrrol-1-ium?
The IUPAC name of 4-ethyl-5-methyl-3H-pyrrol-1-ium (CID 20767299) is 4-ethyl-5-methyl-3H-pyrrol-1-ium.
What is the SMILES notation for 4-ethyl-5-methyl-3H-pyrrol-1-ium?
The canonical SMILES for 4-ethyl-5-methyl-3H-pyrrol-1-ium is CCC1=C(C)[NH+]=CC1.
What is the InChIKey of 4-ethyl-5-methyl-3H-pyrrol-1-ium?
The InChIKey is HTBSWLPGVWBHJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11N/c1-3-7-4-5-8-6(7)2/h5H,3-4H2,1-2H3/p+1.
What are the key properties of 4-ethyl-5-methyl-3H-pyrrol-1-ium?
4-ethyl-5-methyl-3H-pyrrol-1-ium has a molecular weight of 110.18 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-3H-pyrrol-1-ium is sourced from PubChem (CID 20767299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).