1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium

C27H26N+ — CID 140920657

IUPAC1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccccc1-c1cc[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)c1
InChIInChI=1S/C27H26N/c1-19-10-8-9-13-24(19)23-14-15-28(4)27(17-23)26-18-25(20(2)16-21(26)3)22-11-6-5-7-12-22/h5-18H,1-4H3/q+1/i1D3,2D3
InChIKeyRCXRYJFZFZPWAQ-WFGJKAKNSA-N
MW370.55 g/mol
LogP6.44
Rot. Bonds5

About 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium

1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 140920657) has the molecular formula C27H26N+ and a molecular weight of 370.55 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID140920657
Molecular FormulaC27H26N+
Molecular Weight370.55 g/mol
Exact Mass370.24
IUPAC Name1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccccc1-c1cc[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)c1
InChIInChI=1S/C27H26N/c1-19-10-8-9-13-24(19)23-14-15-28(4)27(17-23)26-18-25(20(2)16-21(26)3)22-11-6-5-7-12-22/h5-18H,1-4H3/q+1/i1D3,2D3
InChIKeyRCXRYJFZFZPWAQ-WFGJKAKNSA-N
XLogP6.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.55
LogP ≤ 56.44
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

1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium
CID 176865281
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920752
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
1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 158624944
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-4-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-4-[4-methyl-2-(trideuteriomethyl)phenyl]-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159418474
1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158140445
2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium
CID 172534733
[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163545923
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrimidin-1-ium
CID 176617876
4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 172534755
1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 161457382

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 140920657) is 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1ccccc1-c1cc[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)c1.
What is the InChIKey of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is RCXRYJFZFZPWAQ-WFGJKAKNSA-N. The full InChI is InChI=1S/C27H26N/c1-19-10-8-9-13-24(19)23-14-15-28(4)27(17-23)26-18-25(20(2)16-21(26)3)22-11-6-5-7-12-22/h5-18H,1-4H3/q+1/i1D3,2D3.
What are the key properties of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 370.55 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 140920657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).