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

C6H10N+ — CID 20688981

IUPAC1,4-dimethyl-3H-pyrrol-1-ium
SMILESCC1=C[N+](C)=CC1
InChIInChI=1S/C6H10N/c1-6-3-4-7(2)5-6/h4-5H,3H2,1-2H3/q+1
InChIKeyZBUPBVBLABPKQI-UHFFFAOYSA-N
MW96.15 g/mol
LogP1.01
Rot. Bonds

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

1,4-dimethyl-3H-pyrrol-1-ium (PubChem CID 20688981) has the molecular formula C6H10N+ and a molecular weight of 96.15 g/mol. Its IUPAC name is 1,4-dimethyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-3H-pyrrol-1-ium
PubChem CID20688981
Molecular FormulaC6H10N+
Molecular Weight96.15 g/mol
Exact Mass96.08
IUPAC Name1,4-dimethyl-3H-pyrrol-1-ium
SMILESCC1=C[N+](C)=CC1
InChIInChI=1S/C6H10N/c1-6-3-4-7(2)5-6/h4-5H,3H2,1-2H3/q+1
InChIKeyZBUPBVBLABPKQI-UHFFFAOYSA-N
XLogP1.01
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.15
LogP ≤ 51.01
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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1-methyl-3H-pyrrol-1-ium
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1-ethyl-3H-pyrrol-1-ium
CID 20676088
4-methyl-3H-pyrrole
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4-ethyl-3H-pyrrole
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1-ethyl-3-methyl-3H-pyrrol-1-ium
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CID 59549141
1,5-Dimethyl-3,4-dihydropyridin-1-ium
CID 59938161
1,3-dimethyl-3H-pyrrol-1-ium
CID 86022718
N-[(Z)-2-methylbut-1-enyl]propan-1-imine
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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3H-pyrrol-1-ium?
The IUPAC name of 1,4-dimethyl-3H-pyrrol-1-ium (CID 20688981) is 1,4-dimethyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1,4-dimethyl-3H-pyrrol-1-ium?
The canonical SMILES for 1,4-dimethyl-3H-pyrrol-1-ium is CC1=C[N+](C)=CC1.
What is the InChIKey of 1,4-dimethyl-3H-pyrrol-1-ium?
The InChIKey is ZBUPBVBLABPKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N/c1-6-3-4-7(2)5-6/h4-5H,3H2,1-2H3/q+1.
What are the key properties of 1,4-dimethyl-3H-pyrrol-1-ium?
1,4-dimethyl-3H-pyrrol-1-ium has a molecular weight of 96.15 g/mol, XLogP of 1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3H-pyrrol-1-ium is sourced from PubChem (CID 20688981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).