methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate

C28H25F3N2O2+2 — CID 129061308

IUPACmethyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C)cc(C(F)(F)F)c4)cc3)cc2)c1
InChIInChI=1S/C28H25F3N2O2/c1-20-14-22(17-26(15-20)28(29,30)31)19-33-12-8-24(9-13-33)23-6-10-32(11-7-23)18-21-4-3-5-25(16-21)27(34)35-2/h3-17H,18-19H2,1-2H3/q+2
InChIKeyODVYWULMUOMAJF-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.14
Rot. Bonds6

About methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate

methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (PubChem CID 129061308) has the molecular formula C28H25F3N2O2+2 and a molecular weight of 478.51 g/mol. Its IUPAC name is methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
PubChem CID129061308
Molecular FormulaC28H25F3N2O2+2
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Namemethyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C)cc(C(F)(F)F)c4)cc3)cc2)c1
InChIInChI=1S/C28H25F3N2O2/c1-20-14-22(17-26(15-20)28(29,30)31)19-33-12-8-24(9-13-33)23-6-10-32(11-7-23)18-21-4-3-5-25(16-21)27(34)35-2/h3-17H,18-19H2,1-2H3/q+2
InChIKeyODVYWULMUOMAJF-UHFFFAOYSA-N
XLogP5.14
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.14
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 methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (CID 129061308) is methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is COC(=O)c1cccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C)cc(C(F)(F)F)c4)cc3)cc2)c1.
What is the InChIKey of methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The InChIKey is ODVYWULMUOMAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O2/c1-20-14-22(17-26(15-20)28(29,30)31)19-33-12-8-24(9-13-33)23-6-10-32(11-7-23)18-21-4-3-5-25(16-21)27(34)35-2/h3-17H,18-19H2,1-2H3/q+2.
What are the key properties of methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate has a molecular weight of 478.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 129061308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).