5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium

C84H108N5+5 — CID 158895111

IUPAC5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
SMILESCc1ccccc1-c1ccc(C(C)C)c[n+]1C.Cc1ccccc1-c1ccc(CC(C)(C)C)c[n+]1C.Cc1ccccc1-c1ccc(CC(C)C)c[n+]1C.[2H]C(C)(C)c1ccc(-c2ccccc2C)[n+](C)c1.[2H]C([2H])(c1ccc(-c2ccccc2C)[n+](C)c1)C(C)C
InChIInChI=1S/C18H24N.2C17H22N.2C16H20N/c1-14-8-6-7-9-16(14)17-11-10-15(13-19(17)5)12-18(2,3)4;2*1-13(2)11-15-9-10-17(18(4)12-15)16-8-6-5-7-14(16)3;2*1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3/h6-11,13H,12H2,1-5H3;2*5-10,12-13H,11H2,1-4H3;2*5-12H,1-4H3/q5*+1/i;11D2;;12D;
InChIKeyRSYOJORLKOVPNU-OEDYKHPLSA-N
MW1190.84 g/mol
LogP18.67
Rot. Bonds12

About 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium

5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium (PubChem CID 158895111) has the molecular formula C84H108N5+5 and a molecular weight of 1190.84 g/mol. Its IUPAC name is 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
PubChem CID158895111
Molecular FormulaC84H108N5+5
Molecular Weight1190.84 g/mol
Exact Mass1189.88
IUPAC Name5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
SMILESCc1ccccc1-c1ccc(C(C)C)c[n+]1C.Cc1ccccc1-c1ccc(CC(C)(C)C)c[n+]1C.Cc1ccccc1-c1ccc(CC(C)C)c[n+]1C.[2H]C(C)(C)c1ccc(-c2ccccc2C)[n+](C)c1.[2H]C([2H])(c1ccc(-c2ccccc2C)[n+](C)c1)C(C)C
InChIInChI=1S/C18H24N.2C17H22N.2C16H20N/c1-14-8-6-7-9-16(14)17-11-10-15(13-19(17)5)12-18(2,3)4;2*1-13(2)11-15-9-10-17(18(4)12-15)16-8-6-5-7-14(16)3;2*1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3/h6-11,13H,12H2,1-5H3;2*5-10,12-13H,11H2,1-4H3;2*5-12H,1-4H3/q5*+1/i;11D2;;12D;
InChIKeyRSYOJORLKOVPNU-OEDYKHPLSA-N
XLogP18.67
TPSA19.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.84
LogP ≤ 518.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium with MolForge

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Related Compounds

5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium
CID 159813023
4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 162239212
5-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-propan-2-ylphenyl)pyridin-1-ium
CID 159467188
1-[4-(2-deuteriopropan-2-yl)-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium
CID 163843578
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777883
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159752196
5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-propan-2-ylphenyl)pyridin-1-ium
CID 162242211
2-(2,4-dimethyl-5-phenylphenyl)-5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 169322190
5-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;methane;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159401116
2-(4-butan-2-yl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium;1,5-dimethyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium;2-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium
CID 158801824
5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157420433
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161246265

Frequently Asked Questions

What is the IUPAC name of 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium?
The IUPAC name of 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium (CID 158895111) is 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium?
The canonical SMILES for 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium is Cc1ccccc1-c1ccc(C(C)C)c[n+]1C.Cc1ccccc1-c1ccc(CC(C)(C)C)c[n+]1C.Cc1ccccc1-c1ccc(CC(C)C)c[n+]1C.[2H]C(C)(C)c1ccc(-c2ccccc2C)[n+](C)c1.[2H]C([2H])(c1ccc(-c2ccccc2C)[n+](C)c1)C(C)C.
What is the InChIKey of 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium?
The InChIKey is RSYOJORLKOVPNU-OEDYKHPLSA-N. The full InChI is InChI=1S/C18H24N.2C17H22N.2C16H20N/c1-14-8-6-7-9-16(14)17-11-10-15(13-19(17)5)12-18(2,3)4;2*1-13(2)11-15-9-10-17(18(4)12-15)16-8-6-5-7-14(16)3;2*1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3/h6-11,13H,12H2,1-5H3;2*5-10,12-13H,11H2,1-4H3;2*5-12H,1-4H3/q5*+1/i;11D2;;12D;.
What are the key properties of 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium?
5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium has a molecular weight of 1190.84 g/mol, XLogP of 18.67, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 158895111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).