1,3,5-trimethyl-2-methylidenepyrrol-1-ium

C8H12N+ — CID 90949451

IUPAC1,3,5-trimethyl-2-methylidenepyrrol-1-ium
SMILESC=C1C(C)=CC(C)=[N+]1C
InChIInChI=1S/C8H12N/c1-6-5-7(2)9(4)8(6)3/h5H,3H2,1-2,4H3/q+1
InChIKeyUGSDWFGTYJBYOV-UHFFFAOYSA-N
MW122.19 g/mol
LogP1.56
Rot. Bonds

About 1,3,5-trimethyl-2-methylidenepyrrol-1-ium

1,3,5-trimethyl-2-methylidenepyrrol-1-ium (PubChem CID 90949451) has the molecular formula C8H12N+ and a molecular weight of 122.19 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-methylidenepyrrol-1-ium.

Molecular Properties

Compound Name1,3,5-trimethyl-2-methylidenepyrrol-1-ium
PubChem CID90949451
Molecular FormulaC8H12N+
Molecular Weight122.19 g/mol
Exact Mass122.10
IUPAC Name1,3,5-trimethyl-2-methylidenepyrrol-1-ium
SMILESC=C1C(C)=CC(C)=[N+]1C
InChIInChI=1S/C8H12N/c1-6-5-7(2)9(4)8(6)3/h5H,3H2,1-2,4H3/q+1
InChIKeyUGSDWFGTYJBYOV-UHFFFAOYSA-N
XLogP1.56
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 51.56
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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1,2,3,4-Tetramethyl-5-methylidenepyrrol-1-ium
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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-methylidenepyrrol-1-ium?
The IUPAC name of 1,3,5-trimethyl-2-methylidenepyrrol-1-ium (CID 90949451) is 1,3,5-trimethyl-2-methylidenepyrrol-1-ium.
What is the SMILES notation for 1,3,5-trimethyl-2-methylidenepyrrol-1-ium?
The canonical SMILES for 1,3,5-trimethyl-2-methylidenepyrrol-1-ium is C=C1C(C)=CC(C)=[N+]1C.
What is the InChIKey of 1,3,5-trimethyl-2-methylidenepyrrol-1-ium?
The InChIKey is UGSDWFGTYJBYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N/c1-6-5-7(2)9(4)8(6)3/h5H,3H2,1-2,4H3/q+1.
What are the key properties of 1,3,5-trimethyl-2-methylidenepyrrol-1-ium?
1,3,5-trimethyl-2-methylidenepyrrol-1-ium has a molecular weight of 122.19 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-methylidenepyrrol-1-ium is sourced from PubChem (CID 90949451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).