4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium

C25H30N+ — CID 155629307

IUPAC4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium
SMILESCc1cc(C)c(-c2cc(C(C)(C)C)c(C)c[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C25H30N/c1-17-13-18(2)22(14-21(17)20-11-9-8-10-12-20)24-15-23(25(4,5)6)19(3)16-26(24)7/h8-16H,1-7H3/q+1
InChIKeyMJJLPAKLOZZPRZ-UHFFFAOYSA-N
MW344.52 g/mol
LogP6.07
Rot. Bonds2

About 4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium

4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium (PubChem CID 155629307) has the molecular formula C25H30N+ and a molecular weight of 344.52 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium
PubChem CID155629307
Molecular FormulaC25H30N+
Molecular Weight344.52 g/mol
Exact Mass344.24
IUPAC Name4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium
SMILESCc1cc(C)c(-c2cc(C(C)(C)C)c(C)c[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C25H30N/c1-17-13-18(2)22(14-21(17)20-11-9-8-10-12-20)24-15-23(25(4,5)6)19(3)16-26(24)7/h8-16H,1-7H3/q+1
InChIKeyMJJLPAKLOZZPRZ-UHFFFAOYSA-N
XLogP6.07
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 140920618
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
2-(2,4-dimethyl-5-phenylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 140920683
2-(2,4-dimethyl-5-phenylphenyl)-4,5-diethyl-1-methylpyridin-1-ium
CID 153461079
2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 140920623
2-(2,4-dimethyl-5-phenylphenyl)-5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 169322190
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium
CID 153461114
[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163545923
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920752
4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium
CID 172534851

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium?
The IUPAC name of 4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium (CID 155629307) is 4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium is Cc1cc(C)c(-c2cc(C(C)(C)C)c(C)c[n+]2C)cc1-c1ccccc1.
What is the InChIKey of 4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium?
The InChIKey is MJJLPAKLOZZPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N/c1-17-13-18(2)22(14-21(17)20-11-9-8-10-12-20)24-15-23(25(4,5)6)19(3)16-26(24)7/h8-16H,1-7H3/q+1.
What are the key properties of 4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium?
4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium has a molecular weight of 344.52 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 155629307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).