1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide

C27H28F3N3O2S+2 — CID 67426867

IUPAC1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide
SMILESCc1cc(C)c(-[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)c(C)c1.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H26N2.CH2F3NO2S/c1-20-17-21(2)26(22(3)18-20)28-15-11-25(12-16-28)24-9-13-27(14-10-24)19-23-7-5-4-6-8-23;2-1(3,4)8(5,6)7/h4-18H,19H2,1-3H3;(H2,5,6,7)/q+2;
InChIKeyVRJUCGFXJSJWIC-UHFFFAOYSA-N
MW515.60 g/mol
LogP4.69
Rot. Bonds4

About 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide

1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide (PubChem CID 67426867) has the molecular formula C27H28F3N3O2S+2 and a molecular weight of 515.60 g/mol. Its IUPAC name is 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide.

Molecular Properties

Compound Name1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide
PubChem CID67426867
Molecular FormulaC27H28F3N3O2S+2
Molecular Weight515.60 g/mol
Exact Mass515.18
IUPAC Name1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide
SMILESCc1cc(C)c(-[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)c(C)c1.NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H26N2.CH2F3NO2S/c1-20-17-21(2)26(22(3)18-20)28-15-11-25(12-16-28)24-9-13-27(14-10-24)19-23-7-5-4-6-8-23;2-1(3,4)8(5,6)7/h4-18H,19H2,1-3H3;(H2,5,6,7)/q+2;
InChIKeyVRJUCGFXJSJWIC-UHFFFAOYSA-N
XLogP4.69
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
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-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide?
The IUPAC name of 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide (CID 67426867) is 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide.
What is the SMILES notation for 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide?
The canonical SMILES for 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide is Cc1cc(C)c(-[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)c(C)c1.NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide?
The InChIKey is VRJUCGFXJSJWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2.CH2F3NO2S/c1-20-17-21(2)26(22(3)18-20)28-15-11-25(12-16-28)24-9-13-27(14-10-24)19-23-7-5-4-6-8-23;2-1(3,4)8(5,6)7/h4-18H,19H2,1-3H3;(H2,5,6,7)/q+2;.
What are the key properties of 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide?
1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide has a molecular weight of 515.60 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-(2,4,6-trimethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;trifluoromethanesulfonamide is sourced from PubChem (CID 67426867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).