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

C28H22F6N2O2+2 — CID 129068578

IUPACmethyl 3-[[4-[1-[[3,5-bis(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(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2)c1
InChIInChI=1S/C28H22F6N2O2/c1-38-26(37)23-4-2-3-19(13-23)17-35-9-5-21(6-10-35)22-7-11-36(12-8-22)18-20-14-24(27(29,30)31)16-25(15-20)28(32,33)34/h2-16H,17-18H2,1H3/q+2
InChIKeyFHHXTVUHLLQONZ-UHFFFAOYSA-N
MW532.48 g/mol
LogP5.85
Rot. Bonds6

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

methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (PubChem CID 129068578) has the molecular formula C28H22F6N2O2+2 and a molecular weight of 532.48 g/mol. Its IUPAC name is methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
PubChem CID129068578
Molecular FormulaC28H22F6N2O2+2
Molecular Weight532.48 g/mol
Exact Mass532.16
IUPAC Namemethyl 3-[[4-[1-[[3,5-bis(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(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2)c1
InChIInChI=1S/C28H22F6N2O2/c1-38-26(37)23-4-2-3-19(13-23)17-35-9-5-21(6-10-35)22-7-11-36(12-8-22)18-20-14-24(27(29,30)31)16-25(15-20)28(32,33)34/h2-16H,17-18H2,1H3/q+2
InChIKeyFHHXTVUHLLQONZ-UHFFFAOYSA-N
XLogP5.85
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Related Compounds

methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129061312
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 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 53356057
methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate
CID 171392128
N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide
CID 11678014
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
[(2R)-3,3-dimethylbutan-2-yl] 3-[(4-acetylpyridin-1-ium-1-yl)methyl]benzoate
CID 134419208
methyl 3-[[7-bromo-5-(trifluoromethyl)indol-1-yl]methyl]benzoate
CID 171842263
fluoromethyl 1-benzylpyridin-1-ium-4-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732059
methyl 3-propylbenzoate
CID 12861009
methyl 3-[[3-(2-cyanoethyl)-5-[4-(trifluoromethyl)phenyl]imidazol-3-ium-1-yl]methyl]benzoate
CID 10767493

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (CID 129068578) is methyl 3-[[4-[1-[[3,5-bis(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-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[1-[[3,5-bis(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(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2)c1.
What is the InChIKey of methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The InChIKey is FHHXTVUHLLQONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N2O2/c1-38-26(37)23-4-2-3-19(13-23)17-35-9-5-21(6-10-35)22-7-11-36(12-8-22)18-20-14-24(27(29,30)31)16-25(15-20)28(32,33)34/h2-16H,17-18H2,1H3/q+2.
What are the key properties of methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate has a molecular weight of 532.48 g/mol, XLogP of 5.85, 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-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 129068578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).