2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium

C23H28N2+2 — CID 140944282

IUPAC2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2c(C)cc(C)c(-c3ccc(C)c[n+]3C)c2C)[n+](C)c1
InChIInChI=1S/C23H28N2/c1-15-8-10-20(24(6)13-15)22-17(3)12-18(4)23(19(22)5)21-11-9-16(2)14-25(21)7/h8-14H,1-7H3/q+2
InChIKeyIUCSAOANZOEWAF-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.21
Rot. Bonds2

About 2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium

2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium (PubChem CID 140944282) has the molecular formula C23H28N2+2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium
PubChem CID140944282
Molecular FormulaC23H28N2+2
Molecular Weight332.49 g/mol
Exact Mass332.22
IUPAC Name2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2c(C)cc(C)c(-c3ccc(C)c[n+]3C)c2C)[n+](C)c1
InChIInChI=1S/C23H28N2/c1-15-8-10-20(24(6)13-15)22-17(3)12-18(4)23(19(22)5)21-11-9-16(2)14-25(21)7/h8-14H,1-7H3/q+2
InChIKeyIUCSAOANZOEWAF-UHFFFAOYSA-N
XLogP4.21
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.21
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-[3-(2,4-dimethylphenyl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium
CID 140944352
3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4-dimethylpyridine
CID 123408164
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
1,5-dimethyl-2-(3,6,9,9-tetramethylfluoren-4-yl)pyridin-1-ium
CID 159213376
2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162184943
2-[3-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,4-dimethyl-6-(trideuteriomethyl)phenyl]-1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium
CID 159140338
1,5-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]pyridin-1-ium
CID 140920519
2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium
CID 177075003
4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
CID 177271047
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 58240297
1,5-dimethyl-2-(4-methyl-3-pyridinyl)pyridin-1-ium
CID 123509161
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium?
The IUPAC name of 2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium (CID 140944282) is 2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium is Cc1ccc(-c2c(C)cc(C)c(-c3ccc(C)c[n+]3C)c2C)[n+](C)c1.
What is the InChIKey of 2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium?
The InChIKey is IUCSAOANZOEWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2/c1-15-8-10-20(24(6)13-15)22-17(3)12-18(4)23(19(22)5)21-11-9-16(2)14-25(21)7/h8-14H,1-7H3/q+2.
What are the key properties of 2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium?
2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium has a molecular weight of 332.49 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,5-dimethylpyridin-1-ium-2-yl)-2,4,6-trimethylphenyl]-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 140944282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).