4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C22H30N+ — CID 176617904

IUPAC4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(C3([2H])CCC(C)(C)CC3)cc[n+]2C)c(C)c1
InChIInChI=1S/C22H30N/c1-16-6-7-20(17(2)14-16)21-15-19(10-13-23(21)5)18-8-11-22(3,4)12-9-18/h6-7,10,13-15,18H,8-9,11-12H2,1-5H3/q+1/i1D3,18D
InChIKeyJKNBITMLPXLBDB-MAOWXWBLSA-N
MW312.51 g/mol
LogP5.48
Rot. Bonds3

About 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 176617904) has the molecular formula C22H30N+ and a molecular weight of 312.51 g/mol. Its IUPAC name is 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID176617904
Molecular FormulaC22H30N+
Molecular Weight312.51 g/mol
Exact Mass312.26
IUPAC Name4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(C3([2H])CCC(C)(C)CC3)cc[n+]2C)c(C)c1
InChIInChI=1S/C22H30N/c1-16-6-7-20(17(2)14-16)21-15-19(10-13-23(21)5)18-8-11-22(3,4)12-9-18/h6-7,10,13-15,18H,8-9,11-12H2,1-5H3/q+1/i1D3,18D
InChIKeyJKNBITMLPXLBDB-MAOWXWBLSA-N
XLogP5.48
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.51
LogP ≤ 55.48
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 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 176617904) is 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2cc(C3([2H])CCC(C)(C)CC3)cc[n+]2C)c(C)c1.
What is the InChIKey of 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is JKNBITMLPXLBDB-MAOWXWBLSA-N. The full InChI is InChI=1S/C22H30N/c1-16-6-7-20(17(2)14-16)21-15-19(10-13-23(21)5)18-8-11-22(3,4)12-9-18/h6-7,10,13-15,18H,8-9,11-12H2,1-5H3/q+1/i1D3,18D.
What are the key properties of 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 312.51 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 176617904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).