2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium

C26H21F3N2O+2 — CID 170397615

About 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium

2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium (PubChem CID 170397615) has the molecular formula C26H21F3N2O+2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium.

Molecular Properties

• Compound Name: 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
• PubChem CID: 170397615
• Molecular Formula: C26H21F3N2O+2
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.16
• IUPAC Name: 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
• SMILES: Cc1c(-c2c3ccccc3o[n+]2C)cc(C(F)(F)F)cc1-[n+]1cc2ccccc2cc1C
• InChI: InChI=1S/C26H21F3N2O/c1-16-12-18-8-4-5-9-19(18)15-31(16)23-14-20(26(27,28)29)13-22(17(23)2)25-21-10-6-7-11-24(21)32-30(25)3/h4-15H,1-3H3/q+2
• InChIKey: HPQKBNFZJLDUDD-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 20.90 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium?

The IUPAC name of 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium (CID 170397615) is 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium.

What is the SMILES notation for 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium?

The canonical SMILES for 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium is Cc1c(-c2c3ccccc3o[n+]2C)cc(C(F)(F)F)cc1-[n+]1cc2ccccc2cc1C.

What is the InChIKey of 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium?

The InChIKey is HPQKBNFZJLDUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O/c1-16-12-18-8-4-5-9-19(18)15-31(16)23-14-20(26(27,28)29)13-22(17(23)2)25-21-10-6-7-11-24(21)32-30(25)3/h4-15H,1-3H3/q+2.

What are the key properties of 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium?

2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium has a molecular weight of 434.46 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium is sourced from PubChem (CID 170397615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).