2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium

C18H17F3N3+ — CID 152979416

IUPAC2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium
SMILESCc1c(-c2nccn2C)cc(C(F)(F)F)cc1-[n+]1ccccc1C
InChIInChI=1S/C18H17F3N3/c1-12-6-4-5-8-24(12)16-11-14(18(19,20)21)10-15(13(16)2)17-22-7-9-23(17)3/h4-11H,1-3H3/q+1
InChIKeyWIJFPGRTLXCTBB-UHFFFAOYSA-N
MW332.35 g/mol
LogP4.00
Rot. Bonds2

About 2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium

2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium (PubChem CID 152979416) has the molecular formula C18H17F3N3+ and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium
PubChem CID152979416
Molecular FormulaC18H17F3N3+
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Name2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium
SMILESCc1c(-c2nccn2C)cc(C(F)(F)F)cc1-[n+]1ccccc1C
InChIInChI=1S/C18H17F3N3/c1-12-6-4-5-8-24(12)16-11-14(18(19,20)21)10-15(13(16)2)17-22-7-9-23(17)3/h4-11H,1-3H3/q+1
InChIKeyWIJFPGRTLXCTBB-UHFFFAOYSA-N
XLogP4.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium?
The IUPAC name of 2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium (CID 152979416) is 2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium is Cc1c(-c2nccn2C)cc(C(F)(F)F)cc1-[n+]1ccccc1C.
What is the InChIKey of 2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium?
The InChIKey is WIJFPGRTLXCTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N3/c1-12-6-4-5-8-24(12)16-11-14(18(19,20)21)10-15(13(16)2)17-22-7-9-23(17)3/h4-11H,1-3H3/q+1.
What are the key properties of 2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium?
2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium has a molecular weight of 332.35 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 152979416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).