2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium

C30H33F3N+ — CID 167321052

IUPAC2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2c(CCC(F)(F)F)cc(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c2c1
InChIInChI=1S/C30H33F3N/c1-18-14-19(2)28-21(12-13-30(31,32)33)16-26(34(7)27(28)15-18)24-17-25(29(4,5)6)23-11-9-8-10-22(23)20(24)3/h8-11,14-17H,12-13H2,1-7H3/q+1/i1D3,2D3
InChIKeyOBTDNJXHOZQYJH-WFGJKAKNSA-N
MW470.63 g/mol
LogP8.20
Rot. Bonds5

About 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium

2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium (PubChem CID 167321052) has the molecular formula C30H33F3N+ and a molecular weight of 470.63 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium
PubChem CID167321052
Molecular FormulaC30H33F3N+
Molecular Weight470.63 g/mol
Exact Mass470.29
IUPAC Name2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2c(CCC(F)(F)F)cc(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c2c1
InChIInChI=1S/C30H33F3N/c1-18-14-19(2)28-21(12-13-30(31,32)33)16-26(34(7)27(28)15-18)24-17-25(29(4,5)6)23-11-9-8-10-22(23)20(24)3/h8-11,14-17H,12-13H2,1-7H3/q+1/i1D3,2D3
InChIKeyOBTDNJXHOZQYJH-WFGJKAKNSA-N
XLogP8.20
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 58.20
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

[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 166054514
2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162132165
[9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]carbazol-4-yl]-trimethylsilane
CID 171459370
5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 156665286
9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole
CID 171458941
9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole
CID 171459115
[9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]carbazol-3-yl]-trimethylgermane
CID 171459217
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
4-(3,3,3-trifluoropropyl)-2-(2,3,5-trimethylphenyl)quinoline
CID 130343625
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium
CID 164756783
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium
CID 164756869
3-deuterio-2-methyl-1-[2-methyl-3,5-bis(trideuteriomethyl)phenyl]isoquinolin-2-ium
CID 167346748

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium?
The IUPAC name of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium (CID 167321052) is 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium.
What is the SMILES notation for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium?
The canonical SMILES for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium is [2H]C([2H])([2H])c1cc(C([2H])([2H])[2H])c2c(CCC(F)(F)F)cc(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c2c1.
What is the InChIKey of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium?
The InChIKey is OBTDNJXHOZQYJH-WFGJKAKNSA-N. The full InChI is InChI=1S/C30H33F3N/c1-18-14-19(2)28-21(12-13-30(31,32)33)16-26(34(7)27(28)15-18)24-17-25(29(4,5)6)23-11-9-8-10-22(23)20(24)3/h8-11,14-17H,12-13H2,1-7H3/q+1/i1D3,2D3.
What are the key properties of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium?
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium has a molecular weight of 470.63 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium is sourced from PubChem (CID 167321052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).