1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone

C55H49F3N4O3+4 — CID 158966076

IUPAC1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H26N2O2.C27H23F3N2O/c1-21(31)25-7-3-23(4-8-25)19-29-15-11-27(12-16-29)28-13-17-30(18-14-28)20-24-5-9-26(10-6-24)22(2)32;1-20(33)23-6-2-21(3-7-23)18-31-14-10-24(11-15-31)25-12-16-32(17-13-25)19-22-4-8-26(9-5-22)27(28,29)30/h3-18H,19-20H2,1-2H3;2-17H,18-19H2,1H3/q2*+2
InChIKeyJNFHZVGZMKPPPN-UHFFFAOYSA-N
MW871.02 g/mol
LogP9.68
Rot. Bonds13

About 1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone

1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone (PubChem CID 158966076) has the molecular formula C55H49F3N4O3+4 and a molecular weight of 871.02 g/mol. Its IUPAC name is 1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone
PubChem CID158966076
Molecular FormulaC55H49F3N4O3+4
Molecular Weight871.02 g/mol
Exact Mass870.37
IUPAC Name1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C28H26N2O2.C27H23F3N2O/c1-21(31)25-7-3-23(4-8-25)19-29-15-11-27(12-16-29)28-13-17-30(18-14-28)20-24-5-9-26(10-6-24)22(2)32;1-20(33)23-6-2-21(3-7-23)18-31-14-10-24(11-15-31)25-12-16-32(17-13-25)19-22-4-8-26(9-5-22)27(28,29)30/h3-18H,19-20H2,1-2H3;2-17H,18-19H2,1H3/q2*+2
InChIKeyJNFHZVGZMKPPPN-UHFFFAOYSA-N
XLogP9.68
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.02
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone with MolForge

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Related Compounds

Dmp-543
CID 9887884
10-[(2-Fluoro-4-pyridinyl)methyl]-10-(pyridin-4-ylmethyl)anthracen-9-one
CID 10644338
Biphenyl-4-yl[1-(pyridin-4-ylmethyl)piperidin-3-yl]methanone
CID 16188247
[4-[4-[[Diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide
CID 45104019
[1-(Pyridin-4-ylmethyl)piperidin-3-yl][4-(trifluoromethyl)phenyl]methanone
CID 16189928
3-Picolinium, 1,1'-(p,p'-biphenylylenebis(carbonylmethyl))di-, dibromide
CID 84817
4-Picolinium, 1,1'-(4,4'-biphenylylenebis(2-oxoethylene))di-, dibromide
CID 87904
2-Picolinium, 1,1'-(p',p'-biphenylylenebis(carbonylmethyl))di-, dibromide
CID 88448
Pyridinium, 1,1'-(4,4'-biphenylylenebis(2-oxoethylene))bis(2,3-dimethyl-, dibromide
CID 205928
1-(4-Methylpyridin-1-ium-1-yl)-4-[4-[2-(4-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one dibromide
CID 46907460
Bis[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone dibromide
CID 118735667
1-(2-(1,1'-Biphenyl)-4-YL-2-oxoethyl)-4-(4-pyridinyl)pyridinium bromide
CID 45051122

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone (CID 158966076) is 1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(C)=O)cc4)cc3)cc2)cc1.CC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C(F)(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone?
The InChIKey is JNFHZVGZMKPPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2.C27H23F3N2O/c1-21(31)25-7-3-23(4-8-25)19-29-15-11-27(12-16-29)28-13-17-30(18-14-28)20-24-5-9-26(10-6-24)22(2)32;1-20(33)23-6-2-21(3-7-23)18-31-14-10-24(11-15-31)25-12-16-32(17-13-25)19-22-4-8-26(9-5-22)27(28,29)30/h3-18H,19-20H2,1-2H3;2-17H,18-19H2,1H3/q2*+2.
What are the key properties of 1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone?
1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone has a molecular weight of 871.02 g/mol, XLogP of 9.68, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[1-[(4-acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 158966076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).