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

C29H36N+ — CID 176865281

IUPAC1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C3(C)CCC(C)(C)CC3)cc[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C29H36N/c1-21-18-22(2)26(20-25(21)23-10-8-7-9-11-23)27-19-24(12-17-30(27)6)29(5)15-13-28(3,4)14-16-29/h7-12,17-20H,13-16H2,1-6H3/q+1/i1D3
InChIKeyJZRIDVKQWFXUCP-FIBGUPNXSA-N
MW401.63 g/mol
LogP7.32
Rot. Bonds4

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

1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium (PubChem CID 176865281) has the molecular formula C29H36N+ and a molecular weight of 401.63 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium
PubChem CID176865281
Molecular FormulaC29H36N+
Molecular Weight401.63 g/mol
Exact Mass401.30
IUPAC Name1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C3(C)CCC(C)(C)CC3)cc[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C29H36N/c1-21-18-22(2)26(20-25(21)23-10-8-7-9-11-23)27-19-24(12-17-30(27)6)29(5)15-13-28(3,4)14-16-29/h7-12,17-20H,13-16H2,1-6H3/q+1/i1D3
InChIKeyJZRIDVKQWFXUCP-FIBGUPNXSA-N
XLogP7.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.63
LogP ≤ 57.32
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-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920657
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920752
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
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
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-propan-2-ylsulfanylpyridin-1-ium
CID 177095977
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-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 172534755
2-[2,4-dimethyl-5-(4-methylphenyl)phenyl]-1,4-dimethylpyridin-1-ium
CID 140920741

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium (CID 176865281) is 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C3(C)CCC(C)(C)CC3)cc[n+]2C)cc1-c1ccccc1.
What is the InChIKey of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium?
The InChIKey is JZRIDVKQWFXUCP-FIBGUPNXSA-N. The full InChI is InChI=1S/C29H36N/c1-21-18-22(2)26(20-25(21)23-10-8-7-9-11-23)27-19-24(12-17-30(27)6)29(5)15-13-28(3,4)14-16-29/h7-12,17-20H,13-16H2,1-6H3/q+1/i1D3.
What are the key properties of 1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium?
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium has a molecular weight of 401.63 g/mol, XLogP of 7.32, 4 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-(1,4,4-trimethylcyclohexyl)pyridin-1-ium is sourced from PubChem (CID 176865281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).