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

C7H12N+ — CID 160833417

IUPAC1-ethyl-5-methyl-3H-pyrrol-1-ium
SMILESCC[N+]1=CCC=C1C
InChIInChI=1S/C7H12N/c1-3-8-6-4-5-7(8)2/h5-6H,3-4H2,1-2H3/q+1
InChIKeyLSKVAPYDXUVUGG-UHFFFAOYSA-N
MW110.18 g/mol
LogP1.40
Rot. Bonds1

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

1-ethyl-5-methyl-3H-pyrrol-1-ium (PubChem CID 160833417) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is 1-ethyl-5-methyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1-ethyl-5-methyl-3H-pyrrol-1-ium
PubChem CID160833417
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Name1-ethyl-5-methyl-3H-pyrrol-1-ium
SMILESCC[N+]1=CCC=C1C
InChIInChI=1S/C7H12N/c1-3-8-6-4-5-7(8)2/h5-6H,3-4H2,1-2H3/q+1
InChIKeyLSKVAPYDXUVUGG-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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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Related Compounds

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CID 14979257
5-ethyl-3H-pyrrole
CID 18717561
5-methyl-3H-pyrrole
CID 18736592
N-pent-2-en-3-ylethanimine
CID 20761973
5-propan-2-yl-3H-pyrrole
CID 23560193
1,5-dimethyl-3H-pyrrol-1-ium
CID 53651793
N,N-dimethyl-2,5-dihydropyridin-4-amine
CID 57063053
5-ethyl-3-methyl-3H-pyrrole
CID 59933907
1,6-Dimethyl-3,4-dihydropyridin-1-ium
CID 67176694
N-[(Z)-pent-2-en-3-yl]ethanimine
CID 89115805

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-3H-pyrrol-1-ium?
The IUPAC name of 1-ethyl-5-methyl-3H-pyrrol-1-ium (CID 160833417) is 1-ethyl-5-methyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1-ethyl-5-methyl-3H-pyrrol-1-ium?
The canonical SMILES for 1-ethyl-5-methyl-3H-pyrrol-1-ium is CC[N+]1=CCC=C1C.
What is the InChIKey of 1-ethyl-5-methyl-3H-pyrrol-1-ium?
The InChIKey is LSKVAPYDXUVUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N/c1-3-8-6-4-5-7(8)2/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of 1-ethyl-5-methyl-3H-pyrrol-1-ium?
1-ethyl-5-methyl-3H-pyrrol-1-ium has a molecular weight of 110.18 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-3H-pyrrol-1-ium is sourced from PubChem (CID 160833417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).