2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium

C28H36N+ — CID 153461114

IUPAC2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium
SMILESCc1cc(C)c(-c2cc(CC(C)C)c(CC(C)C)c[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C28H36N/c1-19(2)13-24-16-28(29(7)18-25(24)14-20(3)4)27-17-26(21(5)15-22(27)6)23-11-9-8-10-12-23/h8-12,15-20H,13-14H2,1-7H3/q+1
InChIKeyHAFDLYUUYGARNZ-UHFFFAOYSA-N
MW386.60 g/mol
LogP6.86
Rot. Bonds6

About 2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium

2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium (PubChem CID 153461114) has the molecular formula C28H36N+ and a molecular weight of 386.60 g/mol. Its IUPAC name is 2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium
PubChem CID153461114
Molecular FormulaC28H36N+
Molecular Weight386.60 g/mol
Exact Mass386.28
IUPAC Name2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium
SMILESCc1cc(C)c(-c2cc(CC(C)C)c(CC(C)C)c[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C28H36N/c1-19(2)13-24-16-28(29(7)18-25(24)14-20(3)4)27-17-26(21(5)15-22(27)6)23-11-9-8-10-12-23/h8-12,15-20H,13-14H2,1-7H3/q+1
InChIKeyHAFDLYUUYGARNZ-UHFFFAOYSA-N
XLogP6.86
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.60
LogP ≤ 56.86
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-(2-methylpropyl)pyridin-1-ium
CID 140920623
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-propan-2-ylpyridin-1-ium
CID 140920618
2-(2,4-dimethyl-5-phenylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 140920683
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium
CID 123730706
4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159428964
4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159428965
4-tert-butyl-2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethylpyridin-1-ium
CID 155629307
4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159939402
5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium
CID 157497880
2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium
CID 153461119
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium?
The IUPAC name of 2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium (CID 153461114) is 2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium.
What is the SMILES notation for 2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium?
The canonical SMILES for 2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium is Cc1cc(C)c(-c2cc(CC(C)C)c(CC(C)C)c[n+]2C)cc1-c1ccccc1.
What is the InChIKey of 2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium?
The InChIKey is HAFDLYUUYGARNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N/c1-19(2)13-24-16-28(29(7)18-25(24)14-20(3)4)27-17-26(21(5)15-22(27)6)23-11-9-8-10-12-23/h8-12,15-20H,13-14H2,1-7H3/q+1.
What are the key properties of 2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium?
2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium has a molecular weight of 386.60 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-5-phenylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium is sourced from PubChem (CID 153461114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).