1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium

C97H113N8O2+5 — CID 158876688

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium
SMILESCc1cccc2c1-n1c(c(-c3ccccc3)c[n+]1C)C(C)(C)C2(C)C.Cc1ccccc1-c1c[n+](-c2c(C(C)C)cccc2C(C)C)cn1C.Cc1ccccc1-c1coc(-c2ccccc2)[n+]1C.Cc1ccccc1-c1coc[n+]1C.Cc1ccccc1-n1cc(-c2c(C(C)C)cccc2C(C)C)c[n+]1C
InChIInChI=1S/C23H27N2.2C23H29N2.C17H16NO.C11H12NO/c1-16-11-10-14-19-20(16)25-21(23(4,5)22(19,2)3)18(15-24(25)6)17-12-8-7-9-13-17;1-16(2)20-11-9-12-21(17(3)4)23(20)19-14-24(6)25(15-19)22-13-8-7-10-18(22)5;1-16(2)19-12-9-13-20(17(3)4)23(19)25-14-22(24(6)15-25)21-11-8-7-10-18(21)5;1-13-8-6-7-11-15(13)16-12-19-17(18(16)2)14-9-4-3-5-10-14;1-9-5-3-4-6-10(9)11-7-13-8-12(11)2/h7-15H,1-6H3;2*7-17H,1-6H3;3-12H,1-2H3;3-8H,1-2H3/q5*+1
InChIKeyHHXHUBUUSSYAOG-UHFFFAOYSA-N
MW1423.02 g/mol
LogP21.72
Rot. Bonds12

About 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium

1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium (PubChem CID 158876688) has the molecular formula C97H113N8O2+5 and a molecular weight of 1423.02 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium
PubChem CID158876688
Molecular FormulaC97H113N8O2+5
Molecular Weight1423.02 g/mol
Exact Mass1421.90
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium
SMILESCc1cccc2c1-n1c(c(-c3ccccc3)c[n+]1C)C(C)(C)C2(C)C.Cc1ccccc1-c1c[n+](-c2c(C(C)C)cccc2C(C)C)cn1C.Cc1ccccc1-c1coc(-c2ccccc2)[n+]1C.Cc1ccccc1-c1coc[n+]1C.Cc1ccccc1-n1cc(-c2c(C(C)C)cccc2C(C)C)c[n+]1C
InChIInChI=1S/C23H27N2.2C23H29N2.C17H16NO.C11H12NO/c1-16-11-10-14-19-20(16)25-21(23(4,5)22(19,2)3)18(15-24(25)6)17-12-8-7-9-13-17;1-16(2)20-11-9-12-21(17(3)4)23(20)19-14-24(6)25(15-19)22-13-8-7-10-18(22)5;1-16(2)19-12-9-13-20(17(3)4)23(19)25-14-22(24(6)15-25)21-11-8-7-10-18(21)5;1-13-8-6-7-11-15(13)16-12-19-17(18(16)2)14-9-4-3-5-10-14;1-9-5-3-4-6-10(9)11-7-13-8-12(11)2/h7-15H,1-6H3;2*7-17H,1-6H3;3-12H,1-2H3;3-8H,1-2H3/q5*+1
InChIKeyHHXHUBUUSSYAOG-UHFFFAOYSA-N
XLogP21.72
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.02
LogP ≤ 521.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium with MolForge

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Related Compounds

1-(3-tert-butyl-2-methylphenyl)pyrazole;(3-tert-butylphenyl)-(3,3-difluoroazetidin-1-yl)methanone;1-methyl-4-(2-methyl-3-propan-2-ylphenyl)imidazole;1-methyl-5-(2-methyl-3-propan-2-ylphenyl)imidazole;1-methyl-3-(2-methyl-3-propan-2-ylphenyl)pyrazole;1-methyl-3-(2-methyl-3-propan-2-ylphenyl)pyrrole;2-methyl-1-phenyl-3-propan-2-ylbenzene;5-(2-methyl-3-propan-2-ylphenyl)-1,3-oxazole;4-(2-methyl-3-propan-2-ylphenyl)pyridazine;2-(2-methyl-3-propan-2-ylphenyl)pyridine;3-(2-methyl-3-propan-2-ylphenyl)pyridine;3-(2-methyl-3-propan-2-ylphenyl)-1H-pyrrole
CID 157760955
3-tert-butyl-N-diazenyl-N-ethenyl-2-methylaniline;N-(3-tert-butyl-2-methylphenyl)-N-ethenylmethanimidamide;1-(3-tert-butyl-2-methylphenyl)imidazole;2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;bis(1-(3-tert-butyl-2-methylphenyl)pyrazole);1-(3-tert-butyl-2-methylphenyl)triazole;2-(3-tert-butyl-2-methylphenyl)triazole;(3-tert-butylphenyl)-(3,3-difluoroazetidin-1-yl)methanone;1-(3-tert-butylphenyl)-1,2,4-triazole;1-methyl-4-(2-methyl-3-propan-2-ylphenyl)imidazole;1-methyl-5-(2-methyl-3-propan-2-ylphenyl)imidazole;1-methyl-3-(2-methyl-3-propan-2-ylphenyl)pyrazole;3-(2-methyl-3-propan-2-ylphenyl)-1H-pyrrole
CID 158483448
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
CID 158510048
1-Tert-butyl-4-(1,1-difluoroethoxy)benzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;bis(1-(3-tert-butyl-2-methylphenyl)imidazole);2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butyl-2-methylphenyl)pyrazole;bis(1-(3-tert-butyl-2-methylphenyl)triazole);2-(3-tert-butyl-2-methylphenyl)triazole;1-tert-butylnaphthalene;1-(3-tert-butylphenyl)imidazole;2-(3-tert-butylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole
CID 158810310
2-but-3-yn-2-yl-4-methyl-1-propan-2-ylbenzene;3,5-diethyl-4-propan-2-yl-2H-pyrrole;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1-[2,3-di(propan-2-yl)phenyl]ethanol;1,4-di(propan-2-yl)pyrazole;methane;4-methyl-1,2-di(propan-2-yl)benzene;2-(2-methylpropyl)furan;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole
CID 160485260
1-(3-tert-butyl-2-methylphenyl)imidazole;2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;bis(1-(3-tert-butyl-2-methylphenyl)pyrazole);4-(3-tert-butyl-2-methylphenyl)-1H-pyrazole;bis(1-(3-tert-butyl-2-methylphenyl)triazole);2-(3-tert-butyl-2-methylphenyl)triazole;4-(3-tert-butyl-2-methylphenyl)-1,2,4-triazole;(3-tert-butylphenyl)-(3,3-difluoroazetidin-1-yl)methanone;1-(3-tert-butylphenyl)imidazole;2-(3-tert-butylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole
CID 161911064
(3-Fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-methyl-2-(1,3-oxazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-methyl-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 162029041
2-but-3-yn-2-yl-4-methyl-1-propan-2-ylbenzene;3,5-diethyl-4-propan-2-yl-2H-pyrrole;3,3-difluoro-1-(2-propan-2-ylphenyl)pyrrolidine;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;1,4-di(propan-2-yl)imidazole;1,4-di(propan-2-yl)pyrazole;1-[3-(1-hydroxyethyl)-2-propan-2-ylphenyl]ethanol;methane;4-methyl-1,2-di(propan-2-yl)benzene;2-(2-methylpropyl)furan;3-propan-2-ylbenzonitrile;1-(2-propan-2-ylphenyl)ethanol;5-[1-(2-propan-2-ylphenyl)ethyl]-1,3-oxazole
CID 164983382
7-(Imidazol-1-ylmethyl)-2-(2-methyl-1,3-benzoxazol-7-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314304
3-tert-butyl-N-diazenyl-N-ethenyl-2-methylaniline;N-(3-tert-butyl-2-methylphenyl)-N-ethenylmethanimidamide;1-(3-tert-butyl-2-methylphenyl)imidazole;2-(3-tert-butyl-2-methylphenyl)-1,3-oxazole;bis(1-(3-tert-butyl-2-methylphenyl)pyrazole);1-(3-tert-butyl-2-methylphenyl)triazole;2-(3-tert-butyl-2-methylphenyl)triazole;(3-tert-butylphenyl)-(3,3-difluoroazetidin-1-yl)methanone;1-methyl-4-(2-methyl-3-propan-2-ylphenyl)imidazole;1-methyl-3-(2-methyl-3-propan-2-ylphenyl)pyrazole;3-(2-methyl-3-propan-2-ylphenyl)-1H-pyrrole
CID 167645701
7-[[4-[5-(1,1-difluoroethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[(4-imidazo[1,2-a]pyrazin-8-ylphenyl)methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 167665621
CID 59358258
CID 59358258

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium (CID 158876688) is 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium is Cc1cccc2c1-n1c(c(-c3ccccc3)c[n+]1C)C(C)(C)C2(C)C.Cc1ccccc1-c1c[n+](-c2c(C(C)C)cccc2C(C)C)cn1C.Cc1ccccc1-c1coc(-c2ccccc2)[n+]1C.Cc1ccccc1-c1coc[n+]1C.Cc1ccccc1-n1cc(-c2c(C(C)C)cccc2C(C)C)c[n+]1C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium?
The InChIKey is HHXHUBUUSSYAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2.2C23H29N2.C17H16NO.C11H12NO/c1-16-11-10-14-19-20(16)25-21(23(4,5)22(19,2)3)18(15-24(25)6)17-12-8-7-9-13-17;1-16(2)20-11-9-12-21(17(3)4)23(20)19-14-24(6)25(15-19)22-13-8-7-10-18(22)5;1-16(2)19-12-9-13-20(17(3)4)23(19)25-14-22(24(6)15-25)21-11-8-7-10-18(21)5;1-13-8-6-7-11-15(13)16-12-19-17(18(16)2)14-9-4-3-5-10-14;1-9-5-3-4-6-10(9)11-7-13-8-12(11)2/h7-15H,1-6H3;2*7-17H,1-6H3;3-12H,1-2H3;3-8H,1-2H3/q5*+1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium?
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium has a molecular weight of 1423.02 g/mol, XLogP of 21.72, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenyl)imidazol-1-ium;4-[2,6-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;3-methyl-4-(2-methylphenyl)-1,3-oxazol-3-ium;3-methyl-4-(2-methylphenyl)-2-phenyl-1,3-oxazol-3-ium is sourced from PubChem (CID 158876688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).