2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium

C15H18N+ — CID 153464912

IUPAC2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]c1c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc(-c2ccccc2C)[n+]1C
InChIInChI=1S/C15H18N/c1-11-7-5-6-8-14(11)15-9-12(2)13(3)10-16(15)4/h5-10H,1-4H3/q+1/i2D3,3D3,10D
InChIKeyKKKAIKRSRUNHRN-SNQAWNDDSA-N
MW219.36 g/mol
LogP3.10
Rot. Bonds3

About 2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium

2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 153464912) has the molecular formula C15H18N+ and a molecular weight of 219.36 g/mol. Its IUPAC name is 2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
PubChem CID153464912
Molecular FormulaC15H18N+
Molecular Weight219.36 g/mol
Exact Mass219.19
IUPAC Name2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]c1c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc(-c2ccccc2C)[n+]1C
InChIInChI=1S/C15H18N/c1-11-7-5-6-8-14(11)15-9-12(2)13(3)10-16(15)4/h5-10H,1-4H3/q+1/i2D3,3D3,10D
InChIKeyKKKAIKRSRUNHRN-SNQAWNDDSA-N
XLogP3.10
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.36
LogP ≤ 53.10
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

2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
CID 164777913
5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798
1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 164823768
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
1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 160748042
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 157161414
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082
2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium
CID 154615503
5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 161072099
4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160610617
1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 140944469
1-methyl-2-(2-methylphenyl)-4-(2,2,3,3-tetramethyl-1-benzofuran-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140899456

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium (CID 153464912) is 2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium is [2H]c1c(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc(-c2ccccc2C)[n+]1C.
What is the InChIKey of 2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium?
The InChIKey is KKKAIKRSRUNHRN-SNQAWNDDSA-N. The full InChI is InChI=1S/C15H18N/c1-11-7-5-6-8-14(11)15-9-12(2)13(3)10-16(15)4/h5-10H,1-4H3/q+1/i2D3,3D3,10D.
What are the key properties of 2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium?
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 219.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 153464912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).