2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium

C30H34N2+2 — CID 153276081

IUPAC2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium
SMILESCc1cc[n+](C)c(C(C)(c2ccccc2C)c2cc(C)cc(-c3ccccc3C)[n+]2C)c1
InChIInChI=1S/C30H34N2/c1-21-16-17-31(6)28(19-21)30(5,26-15-11-9-13-24(26)4)29-20-22(2)18-27(32(29)7)25-14-10-8-12-23(25)3/h8-20H,1-7H3/q+2
InChIKeyYLBDXNMCXXZWRL-UHFFFAOYSA-N
MW422.62 g/mol
LogP5.59
Rot. Bonds4

About 2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium

2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium (PubChem CID 153276081) has the molecular formula C30H34N2+2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium
PubChem CID153276081
Molecular FormulaC30H34N2+2
Molecular Weight422.62 g/mol
Exact Mass422.27
IUPAC Name2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium
SMILESCc1cc[n+](C)c(C(C)(c2ccccc2C)c2cc(C)cc(-c3ccccc3C)[n+]2C)c1
InChIInChI=1S/C30H34N2/c1-21-16-17-31(6)28(19-21)30(5,26-15-11-9-13-24(26)4)29-20-22(2)18-27(32(29)7)25-14-10-8-12-23(25)3/h8-20H,1-7H3/q+2
InChIKeyYLBDXNMCXXZWRL-UHFFFAOYSA-N
XLogP5.59
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium with MolForge

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Related Compounds

1,4-dimethyl-2-(2-methylphenyl)-6-(2,4,5-trimethylphenyl)pyridin-1-ium
CID 140944316
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 140944469
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 158624944
1-methyl-2-[1-[2-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-(1-methylpyridin-1-ium-2-yl)ethyl]pyridin-1-ium
CID 153276035
1-methyl-4-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164777910
4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
CID 164727662
2-methyl-1-[2-methyl-3-[1-(2-methylphenyl)-1-(1-methylpyridin-1-ium-2-yl)ethyl]phenyl]isoquinolin-2-ium
CID 153276028
1,2-dimethyl-6-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160656819
4-fluoro-1,6-dimethyl-2-(2-methylphenyl)quinolin-1-ium
CID 153466967
2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium
CID 164777855

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium (CID 153276081) is 2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium is Cc1cc[n+](C)c(C(C)(c2ccccc2C)c2cc(C)cc(-c3ccccc3C)[n+]2C)c1.
What is the InChIKey of 2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium?
The InChIKey is YLBDXNMCXXZWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2/c1-21-16-17-31(6)28(19-21)30(5,26-15-11-9-13-24(26)4)29-20-22(2)18-27(32(29)7)25-14-10-8-12-23(25)3/h8-20H,1-7H3/q+2.
What are the key properties of 2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium?
2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium has a molecular weight of 422.62 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-dimethylpyridin-1-ium-2-yl)-1-(2-methylphenyl)ethyl]-1,4-dimethyl-6-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 153276081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).