8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium

C22H26FN2+ — CID 159041969

IUPAC8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C)c(F)c(C)c2C)c2ccc(C(C)C)nc12
InChIInChI=1S/C22H26FN2/c1-12(2)19-9-8-17-20(24-19)11-14(4)25(7)22(17)18-10-13(3)21(23)16(6)15(18)5/h8-12H,1-7H3/q+1/i11D
InChIKeyLUWIOWAKHXGAOW-WORMITQPSA-N
MW338.47 g/mol
LogP5.22
Rot. Bonds2

About 8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium

8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium (PubChem CID 159041969) has the molecular formula C22H26FN2+ and a molecular weight of 338.47 g/mol. Its IUPAC name is 8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium.

Molecular Properties

Compound Name8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium
PubChem CID159041969
Molecular FormulaC22H26FN2+
Molecular Weight338.47 g/mol
Exact Mass338.21
IUPAC Name8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium
SMILES[2H]c1c(C)[n+](C)c(-c2cc(C)c(F)c(C)c2C)c2ccc(C(C)C)nc12
InChIInChI=1S/C22H26FN2/c1-12(2)19-9-8-17-20(24-19)11-14(4)25(7)22(17)18-10-13(3)21(23)16(6)15(18)5/h8-12H,1-7H3/q+1/i11D
InChIKeyLUWIOWAKHXGAOW-WORMITQPSA-N
XLogP5.22
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-2-propan-2-yl-5-(2,3,5-trimethylphenyl)-1,6-naphthyridin-6-ium
CID 161413854
2,3-dimethyl-4-(2-methyl-4-phenylphenyl)-7-propan-2-ylquinazolin-3-ium;6,7-dimethyl-5-(2-methylphenyl)-2-propan-2-yl-1,6-naphthyridin-6-ium;4-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-7-propan-2-ylquinazolin-3-ium
CID 159903965
6-cyclohexyl-4-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 158314421
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3-dimethyl-5-propan-2-ylisoquinolin-2-ium
CID 157280383
1-(4-fluoro-2,3,5-trimethylphenyl)-2,3,7-trimethylisoquinolin-2-ium
CID 159832674
4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123933002
3-deuterio-1-(4-fluoro-2,3,5-trimethylphenyl)-2-methylisoquinolin-2-ium
CID 167346739
4-deuterio-6-fluoro-2,3-dimethyl-1-(2-methylphenyl)isoquinolin-2-ium
CID 159041966
4-deuterio-8-fluoro-2,3-dimethyl-1-(2,3,5-trimethylphenyl)benzo[h]isoquinolin-2-ium
CID 158016116
4-(5-tert-butyl-2,3-dimethylphenyl)-1-deuterio-2,3-dimethyl-9-(trifluoromethyl)benzo[f]isoquinolin-3-ium
CID 160553551
6-butan-2-yl-4-deuterio-1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethylisoquinolin-2-ium
CID 160846919
4-deuterio-6-(2,4-dimethylpentan-3-yl)-2,3,7-trimethyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium
CID 158978662

Frequently Asked Questions

What is the IUPAC name of 8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium?
The IUPAC name of 8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium (CID 159041969) is 8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium.
What is the SMILES notation for 8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium?
The canonical SMILES for 8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium is [2H]c1c(C)[n+](C)c(-c2cc(C)c(F)c(C)c2C)c2ccc(C(C)C)nc12.
What is the InChIKey of 8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium?
The InChIKey is LUWIOWAKHXGAOW-WORMITQPSA-N. The full InChI is InChI=1S/C22H26FN2/c1-12(2)19-9-8-17-20(24-19)11-14(4)25(7)22(17)18-10-13(3)21(23)16(6)15(18)5/h8-12H,1-7H3/q+1/i11D.
What are the key properties of 8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium?
8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium has a molecular weight of 338.47 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-5-(4-fluoro-2,3,5-trimethylphenyl)-6,7-dimethyl-2-propan-2-yl-1,6-naphthyridin-6-ium is sourced from PubChem (CID 159041969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).