4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium

About 4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium

4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 172534878) has the molecular formula C24H36N+ and a molecular weight of 346.61 g/mol. Its IUPAC name is 4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name	4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID	172534878
Molecular Formula	C24H36N+
Molecular Weight	346.61 g/mol
Exact Mass	346.33
IUPAC Name	4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES	[2H]C([2H])([2H])c1cc(C)c(-c2cc(C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)cc1C([2H])([2H])[2H]
InChI	InChI=1S/C24H36N/c1-16-11-18(3)20(12-17(16)2)22-13-21(24(7,8)9)19(15-25(22)10)14-23(4,5)6/h11-13,15H,14H2,1-10H3/q+1/i1D3,2D3,14D2
InChIKey	SWMROQJUTCHSLW-JNEQGGORSA-N
XLogP	5.99
TPSA	3.88 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium?

The IUPAC name of 4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium (CID 172534878) is 4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium.

What is the SMILES notation for 4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium?

The canonical SMILES for 4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)cc1C([2H])([2H])[2H].

What is the InChIKey of 4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium?

The InChIKey is SWMROQJUTCHSLW-JNEQGGORSA-N. The full InChI is InChI=1S/C24H36N/c1-16-11-18(3)20(12-17(16)2)22-13-21(24(7,8)9)19(15-25(22)10)14-23(4,5)6/h11-13,15H,14H2,1-10H3/q+1/i1D3,2D3,14D2.

What are the key properties of 4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium?

4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 346.61 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 172534878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).