2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium

C21H30N+ — CID 164777913

IUPAC2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]c1c(C([2H])([2H])[2H])c(C(CC)(CC)CC)cc(-c2ccccc2C)[n+]1C
InChIInChI=1S/C21H30N/c1-7-21(8-2,9-3)19-14-20(22(6)15-17(19)5)18-13-11-10-12-16(18)4/h10-15H,7-9H2,1-6H3/q+1/i5D3,15D
InChIKeyNMPCSARAWIWFHW-FOIIHHMVSA-N
MW300.50 g/mol
LogP5.26
Rot. Bonds6

About 2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium

2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium (PubChem CID 164777913) has the molecular formula C21H30N+ and a molecular weight of 300.50 g/mol. Its IUPAC name is 2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
PubChem CID164777913
Molecular FormulaC21H30N+
Molecular Weight300.50 g/mol
Exact Mass300.26
IUPAC Name2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]c1c(C([2H])([2H])[2H])c(C(CC)(CC)CC)cc(-c2ccccc2C)[n+]1C
InChIInChI=1S/C21H30N/c1-7-21(8-2,9-3)19-14-20(22(6)15-17(19)5)18-13-11-10-12-16(18)4/h10-15H,7-9H2,1-6H3/q+1/i5D3,15D
InChIKeyNMPCSARAWIWFHW-FOIIHHMVSA-N
XLogP5.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.50
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798
1-methyl-5-(2-methylbutan-2-yl)-4-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164733744
2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium
CID 164777855
5-deuterio-1-methyl-4-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 176583827
bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium
CID 158747889
2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium
CID 169015479
1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 164823768
1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
CID 164777922
1-methyl-4-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164777910
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 157161414
1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 158624944

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium (CID 164777913) is 2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium is [2H]c1c(C([2H])([2H])[2H])c(C(CC)(CC)CC)cc(-c2ccccc2C)[n+]1C.
What is the InChIKey of 2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is NMPCSARAWIWFHW-FOIIHHMVSA-N. The full InChI is InChI=1S/C21H30N/c1-7-21(8-2,9-3)19-14-20(22(6)15-17(19)5)18-13-11-10-12-16(18)4/h10-15H,7-9H2,1-6H3/q+1/i5D3,15D.
What are the key properties of 2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 300.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 164777913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).