1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium

C8H14N+ — CID 58827801

IUPAC1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium
SMILESCC[N+]1=CCC(C)=C1C
InChIInChI=1S/C8H14N/c1-4-9-6-5-7(2)8(9)3/h6H,4-5H2,1-3H3/q+1
InChIKeyZJMAEANYUJNSKI-UHFFFAOYSA-N
MW124.21 g/mol
LogP1.79
Rot. Bonds1

About 1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium

1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium (PubChem CID 58827801) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is 1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium
PubChem CID58827801
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC Name1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium
SMILESCC[N+]1=CCC(C)=C1C
InChIInChI=1S/C8H14N/c1-4-9-6-5-7(2)8(9)3/h6H,4-5H2,1-3H3/q+1
InChIKeyZJMAEANYUJNSKI-UHFFFAOYSA-N
XLogP1.79
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 51.79
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 1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium?
The IUPAC name of 1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium (CID 58827801) is 1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium?
The canonical SMILES for 1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium is CC[N+]1=CCC(C)=C1C.
What is the InChIKey of 1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium?
The InChIKey is ZJMAEANYUJNSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N/c1-4-9-6-5-7(2)8(9)3/h6H,4-5H2,1-3H3/q+1.
What are the key properties of 1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium?
1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium has a molecular weight of 124.21 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,5-dimethyl-3H-pyrrol-1-ium is sourced from PubChem (CID 58827801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).