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

C28H25F3N2O2+2 — CID 129061312

IUPACmethyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C)cc(C(F)(F)F)c4)cc3)cc2)cc1
InChIInChI=1S/C28H25F3N2O2/c1-20-15-22(17-26(16-20)28(29,30)31)19-33-13-9-24(10-14-33)23-7-11-32(12-8-23)18-21-3-5-25(6-4-21)27(34)35-2/h3-17H,18-19H2,1-2H3/q+2
InChIKeyVBSMAXSNXNRWIP-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.14
Rot. Bonds6

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

methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (PubChem CID 129061312) has the molecular formula C28H25F3N2O2+2 and a molecular weight of 478.51 g/mol. Its IUPAC name is methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
PubChem CID129061312
Molecular FormulaC28H25F3N2O2+2
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Namemethyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C)cc(C(F)(F)F)c4)cc3)cc2)cc1
InChIInChI=1S/C28H25F3N2O2/c1-20-15-22(17-26(16-20)28(29,30)31)19-33-13-9-24(10-14-33)23-7-11-32(12-8-23)18-21-3-5-25(6-4-21)27(34)35-2/h3-17H,18-19H2,1-2H3/q+2
InChIKeyVBSMAXSNXNRWIP-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'}

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

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Related Compounds

methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129068578
dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate
CID 71507656
methyl 4-iodobenzoate;methyl 4-[3-methyl-5-(trifluoromethyl)phenyl]benzoate
CID 160898389
methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate
CID 172616143
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate
CID 103920556
(1Z)-N-[6-[(4-methoxycarbonylphenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-yl]-3,5-bis(trifluoromethyl)benzenecarboximidate
CID 135061849
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
3-methyl-5-(trifluoromethyl)benzoic acid;[3-methyl-5-(trifluoromethyl)phenyl]methanol
CID 158005309
N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717935
fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732059

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[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 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (CID 129061312) is methyl 4-[[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 4-[[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 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4cc(C)cc(C(F)(F)F)c4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The InChIKey is VBSMAXSNXNRWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O2/c1-20-15-22(17-26(16-20)28(29,30)31)19-33-13-9-24(10-14-33)23-7-11-32(12-8-23)18-21-3-5-25(6-4-21)27(34)35-2/h3-17H,18-19H2,1-2H3/q+2.
What are the key properties of methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
methyl 4-[[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 4-[[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 129061312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).