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

C28H27F3N2O2+2 — CID 134501684

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCOc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C)cc(C(F)(F)F)c4)cc3)cc2)cc(OC)c1
InChIInChI=1S/C28H27F3N2O2/c1-20-12-21(14-25(13-20)28(29,30)31)18-32-8-4-23(5-9-32)24-6-10-33(11-7-24)19-22-15-26(34-2)17-27(16-22)35-3/h4-17H,18-19H2,1-3H3/q+2
InChIKeyQSQJHWMOJRABCA-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.37
Rot. Bonds7

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

1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 134501684) has the molecular formula C28H27F3N2O2+2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID134501684
Molecular FormulaC28H27F3N2O2+2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCOc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C)cc(C(F)(F)F)c4)cc3)cc2)cc(OC)c1
InChIInChI=1S/C28H27F3N2O2/c1-20-12-21(14-25(13-20)28(29,30)31)18-32-8-4-23(5-9-32)24-6-10-33(11-7-24)19-22-15-26(34-2)17-27(16-22)35-3/h4-17H,18-19H2,1-3H3/q+2
InChIKeyQSQJHWMOJRABCA-UHFFFAOYSA-N
XLogP5.37
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.37
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-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 134501684) is 1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is COc1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C)cc(C(F)(F)F)c4)cc3)cc2)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is QSQJHWMOJRABCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O2/c1-20-12-21(14-25(13-20)28(29,30)31)18-32-8-4-23(5-9-32)24-6-10-33(11-7-24)19-22-15-26(34-2)17-27(16-22)35-3/h4-17H,18-19H2,1-3H3/q+2.
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 480.53 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 134501684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).