2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium

C98H120N8+4 — CID 157485568

IUPAC2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2c(-c3c(C)cccc3C)c[n+](C)n2-c2c(C)cccc2C1(C)C.[2H]C([2H])([2H])C1(C)c2cc(-c3cc(C)cc(C)c3)[n+](C)n2-c2c(C)cccc2C1(C)C.[2H]C([2H])([2H])C1(C)c2cc(-c3ccccc3)[n+](C)n2-c2c(C)cccc2C1(C)C.[2H]C([2H])([2H])c1cc(C)cc(-c2cc3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)C([2H])([2H])[2H])c1
InChIInChI=1S/3C25H31N2.C23H27N2/c1-16-11-9-12-17(2)21(16)19-15-26(8)27-22-18(3)13-10-14-20(22)24(4,5)25(6,7)23(19)27;2*1-16-12-17(2)14-19(13-16)21-15-22-25(6,7)24(4,5)20-11-9-10-18(3)23(20)27(22)26(21)8;1-16-11-10-14-18-21(16)25-20(23(4,5)22(18,2)3)15-19(24(25)6)17-12-8-7-9-13-17/h3*9-15H,1-8H3;7-15H,1-6H3/q4*+1/i6D3,7D3;1D3,6D3;6D3;4D3
InChIKeyNSBXUEFPWHTJSD-JZRFMRGMSA-N
MW1428.20 g/mol
LogP21.23
Rot. Bonds10

About 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium

2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium (PubChem CID 157485568) has the molecular formula C98H120N8+4 and a molecular weight of 1428.20 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
PubChem CID157485568
Molecular FormulaC98H120N8+4
Molecular Weight1428.20 g/mol
Exact Mass1427.07
IUPAC Name2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2c(-c3c(C)cccc3C)c[n+](C)n2-c2c(C)cccc2C1(C)C.[2H]C([2H])([2H])C1(C)c2cc(-c3cc(C)cc(C)c3)[n+](C)n2-c2c(C)cccc2C1(C)C.[2H]C([2H])([2H])C1(C)c2cc(-c3ccccc3)[n+](C)n2-c2c(C)cccc2C1(C)C.[2H]C([2H])([2H])c1cc(C)cc(-c2cc3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)C([2H])([2H])[2H])c1
InChIInChI=1S/3C25H31N2.C23H27N2/c1-16-11-9-12-17(2)21(16)19-15-26(8)27-22-18(3)13-10-14-20(22)24(4,5)25(6,7)23(19)27;2*1-16-12-17(2)14-19(13-16)21-15-22-25(6,7)24(4,5)20-11-9-10-18(3)23(20)27(22)26(21)8;1-16-11-10-14-18-21(16)25-20(23(4,5)22(18,2)3)15-19(24(25)6)17-12-8-7-9-13-17/h3*9-15H,1-8H3;7-15H,1-6H3/q4*+1/i6D3,7D3;1D3,6D3;6D3;4D3
InChIKeyNSBXUEFPWHTJSD-JZRFMRGMSA-N
XLogP21.23
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001428.20
LogP ≤ 521.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium with MolForge

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Related Compounds

1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-3-phenyl-4,5,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
CID 160732230
2-(3,5-dimethylphenyl)-1,5,9-trimethyl-3-phenyl-4,4,5-tris(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium
CID 159338560
2-(3,5-dimethylphenyl)-4-ethyl-1,4,5,5,9-pentamethylpyrazolo[1,5-a]quinolin-1-ium
CID 157063109
2-(3,5-dimethylphenyl)-1,4,9-trimethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;bis(1,2,4,9-tetramethyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium);1,4,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,9-trimethyl-2-phenyl-4,5,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium
CID 158767026
2-(3,5-dimethylphenyl)-1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium
CID 160996085
2-(3,5-dimethylphenyl)-1,5,9-trimethyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;4-ethyl-1,4,5,5,9-pentamethyl-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,5,9-trimethyl-2-phenyl-4,4,5-tris(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium
CID 159083187
1,4,4,5,5,9-hexamethyl-3-phenylpyrrolo[1,2-a]quinoline
CID 164734136
2-methyl-1-(2-methylphenyl)-3-[3-methyl-5-(trideuteriomethyl)phenyl]-4-phenylpyrazol-2-ium
CID 158994181
3-(3,5-dimethylphenyl)-1,2-dimethyl-5-phenylpyrazol-2-ium
CID 157416803
8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine
CID 162285426
9,9-bis[3,5-bis[3-(3,5-diphenylphenyl)phenyl]phenyl]-4-methyl-5-(2,4,6-trimethylphenyl)fluorene
CID 164755578
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920651

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium?
The IUPAC name of 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium (CID 157485568) is 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium?
The canonical SMILES for 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2c(-c3c(C)cccc3C)c[n+](C)n2-c2c(C)cccc2C1(C)C.[2H]C([2H])([2H])C1(C)c2cc(-c3cc(C)cc(C)c3)[n+](C)n2-c2c(C)cccc2C1(C)C.[2H]C([2H])([2H])C1(C)c2cc(-c3ccccc3)[n+](C)n2-c2c(C)cccc2C1(C)C.[2H]C([2H])([2H])c1cc(C)cc(-c2cc3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)C([2H])([2H])[2H])c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium?
The InChIKey is NSBXUEFPWHTJSD-JZRFMRGMSA-N. The full InChI is InChI=1S/3C25H31N2.C23H27N2/c1-16-11-9-12-17(2)21(16)19-15-26(8)27-22-18(3)13-10-14-20(22)24(4,5)25(6,7)23(19)27;2*1-16-12-17(2)14-19(13-16)21-15-22-25(6,7)24(4,5)20-11-9-10-18(3)23(20)27(22)26(21)8;1-16-11-10-14-18-21(16)25-20(23(4,5)22(18,2)3)15-19(24(25)6)17-12-8-7-9-13-17/h3*9-15H,1-8H3;7-15H,1-6H3/q4*+1/i6D3,7D3;1D3,6D3;6D3;4D3.
What are the key properties of 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium?
2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium has a molecular weight of 1428.20 g/mol, XLogP of 21.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;3-(2,6-dimethylphenyl)-1,5,5,9-tetramethyl-4,4-bis(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(trideuteriomethyl)pyrazolo[1,5-a]quinolin-1-ium is sourced from PubChem (CID 157485568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).