2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium

C24H36N+ — CID 167365541

IUPAC2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
SMILES[2H]C(c1cc[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c1)(C(C)C)C(C)C
InChIInChI=1S/C24H36N/c1-16(2)23(17(3)4)19-12-13-25(9)22(14-19)21-15-20(24(6,7)8)11-10-18(21)5/h10-17,23H,1-9H3/q+1/i23D
InChIKeyCNAYBJWHBSGCLW-WBQFYUNPSA-N
MW339.57 g/mol
LogP6.18
Rot. Bonds4

About 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium

2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium (PubChem CID 167365541) has the molecular formula C24H36N+ and a molecular weight of 339.57 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
PubChem CID167365541
Molecular FormulaC24H36N+
Molecular Weight339.57 g/mol
Exact Mass339.29
IUPAC Name2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
SMILES[2H]C(c1cc[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c1)(C(C)C)C(C)C
InChIInChI=1S/C24H36N/c1-16(2)23(17(3)4)19-12-13-25(9)22(14-19)21-15-20(24(6,7)8)11-10-18(21)5/h10-17,23H,1-9H3/q+1/i23D
InChIKeyCNAYBJWHBSGCLW-WBQFYUNPSA-N
XLogP6.18
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.57
LogP ≤ 56.18
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 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium (CID 167365541) is 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium is [2H]C(c1cc[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c1)(C(C)C)C(C)C.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium?
The InChIKey is CNAYBJWHBSGCLW-WBQFYUNPSA-N. The full InChI is InChI=1S/C24H36N/c1-16(2)23(17(3)4)19-12-13-25(9)22(14-19)21-15-20(24(6,7)8)11-10-18(21)5/h10-17,23H,1-9H3/q+1/i23D.
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium?
2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium has a molecular weight of 339.57 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 167365541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).