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

C26H21F3N2O+2 — CID 170397615

IUPAC2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
SMILESCc1c(-c2c3ccccc3o[n+]2C)cc(C(F)(F)F)cc1-[n+]1cc2ccccc2cc1C
InChIInChI=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
InChIKeyHPQKBNFZJLDUDD-UHFFFAOYSA-N
MW434.46 g/mol
LogP5.99
Rot. Bonds2

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 Name2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
PubChem CID170397615
Molecular FormulaC26H21F3N2O+2
Molecular Weight434.46 g/mol
Exact Mass434.16
IUPAC Name2-methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
SMILESCc1c(-c2c3ccccc3o[n+]2C)cc(C(F)(F)F)cc1-[n+]1cc2ccccc2cc1C
InChIInChI=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
InChIKeyHPQKBNFZJLDUDD-UHFFFAOYSA-N
XLogP5.99
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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).