5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium

C25H34N+ — CID 167365566

IUPAC5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium
SMILES[2H]C1(c2ccc(C)c(-c3ccc(C4([2H])CCCCC4)c[n+]3C)c2)CCCCC1
InChIInChI=1S/C25H34N/c1-19-13-14-22(20-9-5-3-6-10-20)17-24(19)25-16-15-23(18-26(25)2)21-11-7-4-8-12-21/h13-18,20-21H,3-12H2,1-2H3/q+1/i20D,21D
InChIKeyWFJQOQBPMMQWPZ-UOGXKHCZSA-N
MW350.57 g/mol
LogP6.58
Rot. Bonds3

About 5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium

5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium (PubChem CID 167365566) has the molecular formula C25H34N+ and a molecular weight of 350.57 g/mol. Its IUPAC name is 5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium
PubChem CID167365566
Molecular FormulaC25H34N+
Molecular Weight350.57 g/mol
Exact Mass350.28
IUPAC Name5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium
SMILES[2H]C1(c2ccc(C)c(-c3ccc(C4([2H])CCCCC4)c[n+]3C)c2)CCCCC1
InChIInChI=1S/C25H34N/c1-19-13-14-22(20-9-5-3-6-10-20)17-24(19)25-16-15-23(18-26(25)2)21-11-7-4-8-12-21/h13-18,20-21H,3-12H2,1-2H3/q+1/i20D,21D
InChIKeyWFJQOQBPMMQWPZ-UOGXKHCZSA-N
XLogP6.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 56.58
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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Frequently Asked Questions

What is the IUPAC name of 5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium?
The IUPAC name of 5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium (CID 167365566) is 5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium is [2H]C1(c2ccc(C)c(-c3ccc(C4([2H])CCCCC4)c[n+]3C)c2)CCCCC1.
What is the InChIKey of 5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium?
The InChIKey is WFJQOQBPMMQWPZ-UOGXKHCZSA-N. The full InChI is InChI=1S/C25H34N/c1-19-13-14-22(20-9-5-3-6-10-20)17-24(19)25-16-15-23(18-26(25)2)21-11-7-4-8-12-21/h13-18,20-21H,3-12H2,1-2H3/q+1/i20D,21D.
What are the key properties of 5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium?
5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium has a molecular weight of 350.57 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 167365566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).