1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium

C17H20N+ — CID 162285104

IUPAC1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccccc1-c1cc[n+](C)c(C2CC2C)c1
InChIInChI=1S/C17H20N/c1-12-6-4-5-7-15(12)14-8-9-18(3)17(11-14)16-10-13(16)2/h4-9,11,13,16H,10H2,1-3H3/q+1/i1D3
InChIKeyAFVMTDYQQNICGU-FIBGUPNXSA-N
MW241.37 g/mol
LogP3.61
Rot. Bonds3

About 1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium

1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 162285104) has the molecular formula C17H20N+ and a molecular weight of 241.37 g/mol. Its IUPAC name is 1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID162285104
Molecular FormulaC17H20N+
Molecular Weight241.37 g/mol
Exact Mass241.18
IUPAC Name1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccccc1-c1cc[n+](C)c(C2CC2C)c1
InChIInChI=1S/C17H20N/c1-12-6-4-5-7-15(12)14-8-9-18(3)17(11-14)16-10-13(16)2/h4-9,11,13,16H,10H2,1-3H3/q+1/i1D3
InChIKeyAFVMTDYQQNICGU-FIBGUPNXSA-N
XLogP3.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.61
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

5-(3-cyclohexylphenyl)-1-methyl-2-[(2R)-2-methylcyclopropyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[(2R)-2-methylcyclopropyl]-5-[3-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 160760681
1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 158624944
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920657
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166564143
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-4-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-4-[4-methyl-2-(trideuteriomethyl)phenyl]-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159418474
1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 164823768
4-[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 161092221
1-methyl-2-[(2R)-2-methylcyclopropyl]-5-(3-methylphenyl)pyridin-1-ium
CID 162285099
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
2-phenyl-5-[2-(trideuteriomethyl)phenyl]pyridine
CID 59546973
1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 140920522
5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 162285104) is 1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1ccccc1-c1cc[n+](C)c(C2CC2C)c1.
What is the InChIKey of 1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is AFVMTDYQQNICGU-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H20N/c1-12-6-4-5-7-15(12)14-8-9-18(3)17(11-14)16-10-13(16)2/h4-9,11,13,16H,10H2,1-3H3/q+1/i1D3.
What are the key properties of 1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 241.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylcyclopropyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 162285104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).