4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C19H26N+ — CID 140878082

IUPAC4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C(C)(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C
InChIInChI=1S/C19H26N/c1-13(2)17-11-19(16-10-8-7-9-15(16)5)20(6)12-18(17)14(3)4/h7-14H,1-6H3/q+1/i13D,14D
InChIKeyUVSMVOLVXXMTKQ-FLZZRPEZSA-N
MW270.44 g/mol
LogP4.73
Rot. Bonds3

About 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140878082) has the molecular formula C19H26N+ and a molecular weight of 270.44 g/mol. Its IUPAC name is 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140878082
Molecular FormulaC19H26N+
Molecular Weight270.44 g/mol
Exact Mass270.22
IUPAC Name4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C(C)(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C
InChIInChI=1S/C19H26N/c1-13(2)17-11-19(16-10-8-7-9-15(16)5)20(6)12-18(17)14(3)4/h7-14H,1-6H3/q+1/i13D,14D
InChIKeyUVSMVOLVXXMTKQ-FLZZRPEZSA-N
XLogP4.73
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.73
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 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140878082) is 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C(C)(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C.
What is the InChIKey of 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is UVSMVOLVXXMTKQ-FLZZRPEZSA-N. The full InChI is InChI=1S/C19H26N/c1-13(2)17-11-19(16-10-8-7-9-15(16)5)20(6)12-18(17)14(3)4/h7-14H,1-6H3/q+1/i13D,14D.
What are the key properties of 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 270.44 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140878082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).