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

C28H24F6N2O2+2 — CID 134502028

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCOc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2)cc(OC)c1
InChIInChI=1S/C28H24F6N2O2/c1-37-25-13-20(14-26(16-25)38-2)18-36-9-5-22(6-10-36)21-3-7-35(8-4-21)17-19-11-23(27(29,30)31)15-24(12-19)28(32,33)34/h3-16H,17-18H2,1-2H3/q+2
InChIKeyUNLKPMYCSHNMGC-UHFFFAOYSA-N
MW534.50 g/mol
LogP6.08
Rot. Bonds7

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 134502028) has the molecular formula C28H24F6N2O2+2 and a molecular weight of 534.50 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID134502028
Molecular FormulaC28H24F6N2O2+2
Molecular Weight534.50 g/mol
Exact Mass534.17
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCOc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2)cc(OC)c1
InChIInChI=1S/C28H24F6N2O2/c1-37-25-13-20(14-26(16-25)38-2)18-36-9-5-22(6-10-36)21-3-7-35(8-4-21)17-19-11-23(27(29,30)31)15-24(12-19)28(32,33)34/h3-16H,17-18H2,1-2H3/q+2
InChIKeyUNLKPMYCSHNMGC-UHFFFAOYSA-N
XLogP6.08
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 56.08
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 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 134502028) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium is COc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc2)cc(OC)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is UNLKPMYCSHNMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N2O2/c1-37-25-13-20(14-26(16-25)38-2)18-36-9-5-22(6-10-36)21-3-7-35(8-4-21)17-19-11-23(27(29,30)31)15-24(12-19)28(32,33)34/h3-16H,17-18H2,1-2H3/q+2.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 534.50 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 134502028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).