[6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane

C19H27FGeN+ — CID 172534850

IUPAC[6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane
SMILES[2H]C([2H])([2H])C([2H])(c1cc(-c2ccc(F)cc2C)[n+](C)cc1[Ge](C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C19H27FGeN/c1-13(2)17-11-19(16-9-8-15(20)10-14(16)3)22(7)12-18(17)21(4,5)6/h8-13H,1-7H3/q+1/i1D3,2D3,13D
InChIKeyKIACFDBCXYYRHQ-GYDXGMDDSA-N
MW368.08 g/mol
LogP4.29
Rot. Bonds5

About [6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane

[6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane (PubChem CID 172534850) has the molecular formula C19H27FGeN+ and a molecular weight of 368.08 g/mol. Its IUPAC name is [6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane.

Molecular Properties

Compound Name[6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane
PubChem CID172534850
Molecular FormulaC19H27FGeN+
Molecular Weight368.08 g/mol
Exact Mass369.18
IUPAC Name[6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane
SMILES[2H]C([2H])([2H])C([2H])(c1cc(-c2ccc(F)cc2C)[n+](C)cc1[Ge](C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C19H27FGeN/c1-13(2)17-11-19(16-9-8-15(20)10-14(16)3)22(7)12-18(17)21(4,5)6/h8-13H,1-7H3/q+1/i1D3,2D3,13D
InChIKeyKIACFDBCXYYRHQ-GYDXGMDDSA-N
XLogP4.29
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.08
LogP ≤ 54.29
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

[4-(2-deuteriopropan-2-yl)-6-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane
CID 166010859
5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium
CID 172534914
trimethyl-[1-methyl-6-[2-methyl-4-(2-methylpropyl)phenyl]-4-propan-2-ylpyridin-1-ium-3-yl]germane
CID 159056886
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155773460
[6-(2,5-dimethylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium-3-yl]-trimethylgermane
CID 157253376
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium
CID 176724383
trimethyl-[1-methyl-6-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium-3-yl]germane
CID 172534984
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082
[4-deuterio-6-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 171723772
5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 161072099
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157088758
2-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-[2-methyl-4-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]pyridin-1-ium
CID 176787469

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane?
The IUPAC name of [6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane (CID 172534850) is [6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane.
What is the SMILES notation for [6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane?
The canonical SMILES for [6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane is [2H]C([2H])([2H])C([2H])(c1cc(-c2ccc(F)cc2C)[n+](C)cc1[Ge](C)(C)C)C([2H])([2H])[2H].
What is the InChIKey of [6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane?
The InChIKey is KIACFDBCXYYRHQ-GYDXGMDDSA-N. The full InChI is InChI=1S/C19H27FGeN/c1-13(2)17-11-19(16-9-8-15(20)10-14(16)3)22(7)12-18(17)21(4,5)6/h8-13H,1-7H3/q+1/i1D3,2D3,13D.
What are the key properties of [6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane?
[6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane has a molecular weight of 368.08 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane is sourced from PubChem (CID 172534850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).