1,2-diethyl-3H-pyrrol-1-ium

C8H14N+ — CID 59099688

IUPAC1,2-diethyl-3H-pyrrol-1-ium
SMILESCCC1=[N+](CC)C=CC1
InChIInChI=1S/C8H14N/c1-3-8-6-5-7-9(8)4-2/h5,7H,3-4,6H2,1-2H3/q+1
InChIKeyWRVOMBHVFKUCDO-UHFFFAOYSA-N
MW124.21 g/mol
LogP1.79
Rot. Bonds2

About 1,2-diethyl-3H-pyrrol-1-ium

1,2-diethyl-3H-pyrrol-1-ium (PubChem CID 59099688) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is 1,2-diethyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1,2-diethyl-3H-pyrrol-1-ium
PubChem CID59099688
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC Name1,2-diethyl-3H-pyrrol-1-ium
SMILESCCC1=[N+](CC)C=CC1
InChIInChI=1S/C8H14N/c1-3-8-6-5-7-9(8)4-2/h5,7H,3-4,6H2,1-2H3/q+1
InChIKeyWRVOMBHVFKUCDO-UHFFFAOYSA-N
XLogP1.79
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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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Related Compounds

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2-propyl-3H-pyrrole
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2-methyl-3H-pyrrole
CID 22094043
2-ethyl-3H-pyrrole
CID 53796256
1,2,3-trimethyl-3H-pyrrol-1-ium
CID 54246966
1,2-dimethyl-3H-pyrrol-1-ium
CID 57527672
2-methyl-1-propan-2-yl-3H-pyrrol-1-ium
CID 58112963
3-methyl-2-propan-2-yl-3H-pyrrole
CID 58564369
2-(3H-pyrrol-2-yl)-3H-pyrrole
CID 59381539
2-tert-butyl-1-methyl-3H-pyrrol-1-ium
CID 59583122

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3H-pyrrol-1-ium?
The IUPAC name of 1,2-diethyl-3H-pyrrol-1-ium (CID 59099688) is 1,2-diethyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1,2-diethyl-3H-pyrrol-1-ium?
The canonical SMILES for 1,2-diethyl-3H-pyrrol-1-ium is CCC1=[N+](CC)C=CC1.
What is the InChIKey of 1,2-diethyl-3H-pyrrol-1-ium?
The InChIKey is WRVOMBHVFKUCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N/c1-3-8-6-5-7-9(8)4-2/h5,7H,3-4,6H2,1-2H3/q+1.
What are the key properties of 1,2-diethyl-3H-pyrrol-1-ium?
1,2-diethyl-3H-pyrrol-1-ium has a molecular weight of 124.21 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3H-pyrrol-1-ium is sourced from PubChem (CID 59099688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).