1,2,2-trimethylpyrrol-1-ium

C7H12N+ — CID 159261933

IUPAC1,2,2-trimethylpyrrol-1-ium
SMILESC[N+]1=CC=CC1(C)C
InChIInChI=1S/C7H12N/c1-7(2)5-4-6-8(7)3/h4-6H,1-3H3/q+1
InChIKeySBAQSMYTOVSXMZ-UHFFFAOYSA-N
MW110.18 g/mol
LogP1.05
Rot. Bonds

About 1,2,2-trimethylpyrrol-1-ium

1,2,2-trimethylpyrrol-1-ium (PubChem CID 159261933) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is 1,2,2-trimethylpyrrol-1-ium.

Molecular Properties

Compound Name1,2,2-trimethylpyrrol-1-ium
PubChem CID159261933
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Name1,2,2-trimethylpyrrol-1-ium
SMILESC[N+]1=CC=CC1(C)C
InChIInChI=1S/C7H12N/c1-7(2)5-4-6-8(7)3/h4-6H,1-3H3/q+1
InChIKeySBAQSMYTOVSXMZ-UHFFFAOYSA-N
XLogP1.05
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 51.05
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 1,2,2-trimethylpyrrol-1-ium?
The IUPAC name of 1,2,2-trimethylpyrrol-1-ium (CID 159261933) is 1,2,2-trimethylpyrrol-1-ium.
What is the SMILES notation for 1,2,2-trimethylpyrrol-1-ium?
The canonical SMILES for 1,2,2-trimethylpyrrol-1-ium is C[N+]1=CC=CC1(C)C.
What is the InChIKey of 1,2,2-trimethylpyrrol-1-ium?
The InChIKey is SBAQSMYTOVSXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N/c1-7(2)5-4-6-8(7)3/h4-6H,1-3H3/q+1.
What are the key properties of 1,2,2-trimethylpyrrol-1-ium?
1,2,2-trimethylpyrrol-1-ium has a molecular weight of 110.18 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trimethylpyrrol-1-ium is sourced from PubChem (CID 159261933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).