4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium

C27H42N+ — CID 164945043

IUPAC4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])(c1ccc(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)cc1)C(C)(C)C
InChIInChI=1S/C27H42N/c1-25(2,3)16-20-11-13-21(14-12-20)24-15-22(17-26(4,5)6)23(19-28(24)10)18-27(7,8)9/h11-15,19H,16-18H2,1-10H3/q+1/i16D2,17D2,18D2
InChIKeyZCAKIPWCIIHFMN-UHKCGOEFSA-N
MW386.68 g/mol
LogP6.94
Rot. Bonds4

About 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium

4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium (PubChem CID 164945043) has the molecular formula C27H42N+ and a molecular weight of 386.68 g/mol. Its IUPAC name is 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium
PubChem CID164945043
Molecular FormulaC27H42N+
Molecular Weight386.68 g/mol
Exact Mass386.37
IUPAC Name4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])(c1ccc(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)cc1)C(C)(C)C
InChIInChI=1S/C27H42N/c1-25(2,3)16-20-11-13-21(14-12-20)24-15-22(17-26(4,5)6)23(19-28(24)10)18-27(7,8)9/h11-15,19H,16-18H2,1-10H3/q+1/i16D2,17D2,18D2
InChIKeyZCAKIPWCIIHFMN-UHKCGOEFSA-N
XLogP6.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.68
LogP ≤ 56.94
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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777883
1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene
CID 169026227
4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-methylphenyl]-1-methylpyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159227403
5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 163527251
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920629
5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 172534721
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-(4-methylphenyl)phenyl]pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-(4-methylphenyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 159696330
4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169283010
5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 159361372
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-7,12-dihydroindeno[1,2-a]fluoren-5-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 161281316
[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-fluoro-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 171723647

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium?
The IUPAC name of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium (CID 164945043) is 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium is [2H]C([2H])(c1ccc(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C(C)(C)C)c[n+]2C)cc1)C(C)(C)C.
What is the InChIKey of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium?
The InChIKey is ZCAKIPWCIIHFMN-UHKCGOEFSA-N. The full InChI is InChI=1S/C27H42N/c1-25(2,3)16-20-11-13-21(14-12-20)24-15-22(17-26(4,5)6)23(19-28(24)10)18-27(7,8)9/h11-15,19H,16-18H2,1-10H3/q+1/i16D2,17D2,18D2.
What are the key properties of 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium?
4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium has a molecular weight of 386.68 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 164945043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).