1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium

C23H26N+ — CID 167365808

IUPAC1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium
SMILESCc1ccc(-c2cc(C(C)(C)c3ccccc3)ccc2C)[n+](C)c1
InChIInChI=1S/C23H26N/c1-17-11-14-22(24(5)16-17)21-15-20(13-12-18(21)2)23(3,4)19-9-7-6-8-10-19/h6-16H,1-5H3/q+1
InChIKeyIAQMRCRLXXJCLQ-UHFFFAOYSA-N
MW316.47 g/mol
LogP5.12
Rot. Bonds3

About 1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium

1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium (PubChem CID 167365808) has the molecular formula C23H26N+ and a molecular weight of 316.47 g/mol. Its IUPAC name is 1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium
PubChem CID167365808
Molecular FormulaC23H26N+
Molecular Weight316.47 g/mol
Exact Mass316.21
IUPAC Name1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium
SMILESCc1ccc(-c2cc(C(C)(C)c3ccccc3)ccc2C)[n+](C)c1
InChIInChI=1S/C23H26N/c1-17-11-14-22(24(5)16-17)21-15-20(13-12-18(21)2)23(3,4)19-9-7-6-8-10-19/h6-16H,1-5H3/q+1
InChIKeyIAQMRCRLXXJCLQ-UHFFFAOYSA-N
XLogP5.12
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 55.12
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-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
1-methyl-4-[2-(4-methyl-3-phenylphenyl)propan-2-yl]-2-phenylbenzene
CID 59814152
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 58240297
1,5-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]pyridin-1-ium
CID 140920519
1-methyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 153461108
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 167365672
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-[5-(methoxymethyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium
CID 167365603
5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365769
2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 166038074
1,5-dimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium
CID 159214991

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium?
The IUPAC name of 1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium (CID 167365808) is 1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium.
What is the SMILES notation for 1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium?
The canonical SMILES for 1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium is Cc1ccc(-c2cc(C(C)(C)c3ccccc3)ccc2C)[n+](C)c1.
What is the InChIKey of 1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium?
The InChIKey is IAQMRCRLXXJCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N/c1-17-11-14-22(24(5)16-17)21-15-20(13-12-18(21)2)23(3,4)19-9-7-6-8-10-19/h6-16H,1-5H3/q+1.
What are the key properties of 1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium?
1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium has a molecular weight of 316.47 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-[2-methyl-5-(2-phenylpropan-2-yl)phenyl]pyridin-1-ium is sourced from PubChem (CID 167365808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).