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

C7H12N+ — CID 54246966

IUPAC1,2,3-trimethyl-3H-pyrrol-1-ium
SMILESCC1=[N+](C)C=CC1C
InChIInChI=1S/C7H12N/c1-6-4-5-8(3)7(6)2/h4-6H,1-3H3/q+1
InChIKeyQTYFGBKWVXWZGU-UHFFFAOYSA-N
MW110.18 g/mol
LogP1.25
Rot. Bonds

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

1,2,3-trimethyl-3H-pyrrol-1-ium (PubChem CID 54246966) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is 1,2,3-trimethyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1,2,3-trimethyl-3H-pyrrol-1-ium
PubChem CID54246966
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Name1,2,3-trimethyl-3H-pyrrol-1-ium
SMILESCC1=[N+](C)C=CC1C
InChIInChI=1S/C7H12N/c1-6-4-5-8(3)7(6)2/h4-6H,1-3H3/q+1
InChIKeyQTYFGBKWVXWZGU-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
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

2,3-dimethyl-3H-pyrrole
CID 17769177
3-ethenyl-1-methyl-3H-pyrrol-1-ium
CID 20612866
2,3,3-Trimethylpyrrole
CID 20643067
2-methyl-3H-pyrrole
CID 22094043
2-propan-2-yl-3H-pyrrole
CID 23563334
2-ethyl-3H-pyrrole
CID 53796256
1,2-dimethyl-3H-pyrrol-1-ium
CID 57527672
1-ethyl-3-methyl-3H-pyrrol-1-ium
CID 57894667
2-methyl-1-propan-2-yl-3H-pyrrol-1-ium
CID 58112963
3-methyl-2-propan-2-yl-3H-pyrrole
CID 58564369
1,2-diethyl-3H-pyrrol-1-ium
CID 59099688
2-(2-methylpropyl)-3H-pyrrole
CID 59447839

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-3H-pyrrol-1-ium?
The IUPAC name of 1,2,3-trimethyl-3H-pyrrol-1-ium (CID 54246966) is 1,2,3-trimethyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1,2,3-trimethyl-3H-pyrrol-1-ium?
The canonical SMILES for 1,2,3-trimethyl-3H-pyrrol-1-ium is CC1=[N+](C)C=CC1C.
What is the InChIKey of 1,2,3-trimethyl-3H-pyrrol-1-ium?
The InChIKey is QTYFGBKWVXWZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N/c1-6-4-5-8(3)7(6)2/h4-6H,1-3H3/q+1.
What are the key properties of 1,2,3-trimethyl-3H-pyrrol-1-ium?
1,2,3-trimethyl-3H-pyrrol-1-ium has a molecular weight of 110.18 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-3H-pyrrol-1-ium is sourced from PubChem (CID 54246966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).