2,4-dimethylpyrrol-1-ium

C6H8N+ — CID 91807173

IUPAC2,4-dimethylpyrrol-1-ium
SMILESCC1=CC(C)=[N+]=C1
InChIInChI=1S/C6H8N/c1-5-3-6(2)7-4-5/h3-4H,1-2H3/q+1
InChIKeyCAGCAQHLFCBYEL-UHFFFAOYSA-N
MW94.14 g/mol
LogP0.55
Rot. Bonds

About 2,4-dimethylpyrrol-1-ium

2,4-dimethylpyrrol-1-ium (PubChem CID 91807173) has the molecular formula C6H8N+ and a molecular weight of 94.14 g/mol. Its IUPAC name is 2,4-dimethylpyrrol-1-ium.

Molecular Properties

Compound Name2,4-dimethylpyrrol-1-ium
PubChem CID91807173
Molecular FormulaC6H8N+
Molecular Weight94.14 g/mol
Exact Mass94.07
IUPAC Name2,4-dimethylpyrrol-1-ium
SMILESCC1=CC(C)=[N+]=C1
InChIInChI=1S/C6H8N/c1-5-3-6(2)7-4-5/h3-4H,1-2H3/q+1
InChIKeyCAGCAQHLFCBYEL-UHFFFAOYSA-N
XLogP0.55
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.14
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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(E)-4-fluoro-N,3-dimethylpent-2-en-1-imine
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(E)-N,2-dimethylpent-2-en-1-imine
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(Z)-N-ethyl-3-methylpent-2-en-1-imine
CID 14919843
2,3-dimethyl-2H-pyrrole
CID 14938985
3,5-dimethyl-2H-pyrrole
CID 20653105
N,4-dimethylpent-3-en-2-imine
CID 20725565
5-ethyl-3-methyl-2H-pyrrole
CID 20748859
4,6-Dimethyl-2,3-dihydropyridine
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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpyrrol-1-ium?
The IUPAC name of 2,4-dimethylpyrrol-1-ium (CID 91807173) is 2,4-dimethylpyrrol-1-ium.
What is the SMILES notation for 2,4-dimethylpyrrol-1-ium?
The canonical SMILES for 2,4-dimethylpyrrol-1-ium is CC1=CC(C)=[N+]=C1.
What is the InChIKey of 2,4-dimethylpyrrol-1-ium?
The InChIKey is CAGCAQHLFCBYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N/c1-5-3-6(2)7-4-5/h3-4H,1-2H3/q+1.
What are the key properties of 2,4-dimethylpyrrol-1-ium?
2,4-dimethylpyrrol-1-ium has a molecular weight of 94.14 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpyrrol-1-ium is sourced from PubChem (CID 91807173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).