4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium

C93H105F5N12+8 — CID 158204498

IUPAC4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium
SMILESCc1c(-c2cc(C(C)(C)C)cc[n+]2C)cccc1-c1n(C)cc[n+]1C.Cc1c(-c2cccc[n+]2C)c(F)cc(F)c1-c1n(-c2ccccc2)cc[n+]1C.Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1-c1n(-c2ccccc2)cc[n+]1C.Cc1cc(C)c(-c2n(C)cc[n+]2C)c(C)c1-c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C24H22F3N3.C24H33N3.C23H21F2N3.C22H29N3/c1-17-20(22-11-7-8-12-28(22)2)15-18(24(25,26)27)16-21(17)23-29(3)13-14-30(23)19-9-5-4-6-10-19;1-16-14-17(2)22(23-26(8)12-13-27(23)9)18(3)21(16)20-15-19(24(4,5)6)10-11-25(20)7;1-16-21(20-11-7-8-12-26(20)2)18(24)15-19(25)22(16)23-27(3)13-14-28(23)17-9-5-4-6-10-17;1-16-18(20-15-17(22(2,3)4)11-12-23(20)5)9-8-10-19(16)21-24(6)13-14-25(21)7/h4-16H,1-3H3;10-15H,1-9H3;4-15H,1-3H3;8-15H,1-7H3/q4*+2
InChIKeyLSTFNHJAEQGYSI-UHFFFAOYSA-N
MW1485.94 g/mol
LogP16.68
Rot. Bonds10

About 4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium

4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium (PubChem CID 158204498) has the molecular formula C93H105F5N12+8 and a molecular weight of 1485.94 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium
PubChem CID158204498
Molecular FormulaC93H105F5N12+8
Molecular Weight1485.94 g/mol
Exact Mass1484.85
IUPAC Name4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium
SMILESCc1c(-c2cc(C(C)(C)C)cc[n+]2C)cccc1-c1n(C)cc[n+]1C.Cc1c(-c2cccc[n+]2C)c(F)cc(F)c1-c1n(-c2ccccc2)cc[n+]1C.Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1-c1n(-c2ccccc2)cc[n+]1C.Cc1cc(C)c(-c2n(C)cc[n+]2C)c(C)c1-c1cc(C(C)(C)C)cc[n+]1C
InChIInChI=1S/C24H22F3N3.C24H33N3.C23H21F2N3.C22H29N3/c1-17-20(22-11-7-8-12-28(22)2)15-18(24(25,26)27)16-21(17)23-29(3)13-14-30(23)19-9-5-4-6-10-19;1-16-14-17(2)22(23-26(8)12-13-27(23)9)18(3)21(16)20-15-19(24(4,5)6)10-11-25(20)7;1-16-21(20-11-7-8-12-26(20)2)18(24)15-19(25)22(16)23-27(3)13-14-28(23)17-9-5-4-6-10-17;1-16-18(20-15-17(22(2,3)4)11-12-23(20)5)9-8-10-19(16)21-24(6)13-14-25(21)7/h4-16H,1-3H3;10-15H,1-9H3;4-15H,1-3H3;8-15H,1-7H3/q4*+2
InChIKeyLSTFNHJAEQGYSI-UHFFFAOYSA-N
XLogP16.68
TPSA50.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001485.94
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[Fe(TpCF3PP)(NO)(1-MeIm)]
CID 139115160
2-[3,5-Bis[3-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine
CID 20606860
2-[3,5-Bis[3-(2,3,4,5,6-pentafluorophenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]-3-(2,3,4,5,6-pentafluorophenyl)imidazo[4,5-b]pyridine
CID 23391288
2-[3,5-Bis[3-[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-yl]phenyl]-3-(2-fluorophenyl)imidazo[4,5-b]pyridine
CID 23391300
(1S)-19,21-difluoro-12,12-dimethyl-5-phenyl-4,6,20-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914036
(1S)-5-(2,6-dimethylphenyl)-19,21-difluoro-12,12-dimethyl-4,6,20-triaza-24,25-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7,9,11(25),13,15,17(24),18,20,22-undecaene
CID 57914159
4-[5-[3,5-bis(trifluoromethyl)phenyl]-2-phenylimidazol-1-yl]-N,N-bis[4-[5-[3,5-bis(trifluoromethyl)phenyl]-2-phenylimidazol-1-yl]phenyl]aniline
CID 58085477
4-[2,5-Dimethyl-4-[8-(4-methylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58401845
4-[5-[3-[2-[2,6-Bis(4-fluorophenyl)-4-pyridinyl]-3-phenylimidazol-4-yl]phenyl]-1-phenylimidazol-2-yl]-2,6-bis(4-fluorophenyl)pyridine
CID 58692872
4-[2,5-Dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59344196
3-Phenyl-2-[10-(3-phenylimidazo[4,5-b]pyridin-2-yl)-6,7,14,15-tetrakis(trifluoromethyl)tetraphenylen-2-yl]imidazo[4,5-b]pyridine
CID 59855600
1,2-Bis(3-imidazol-1-ylpropyl)-1-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)-2-[2-pyridin-2-yl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine
CID 68719529

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium?
The IUPAC name of 4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium (CID 158204498) is 4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium is Cc1c(-c2cc(C(C)(C)C)cc[n+]2C)cccc1-c1n(C)cc[n+]1C.Cc1c(-c2cccc[n+]2C)c(F)cc(F)c1-c1n(-c2ccccc2)cc[n+]1C.Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1-c1n(-c2ccccc2)cc[n+]1C.Cc1cc(C)c(-c2n(C)cc[n+]2C)c(C)c1-c1cc(C(C)(C)C)cc[n+]1C.
What is the InChIKey of 4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium?
The InChIKey is LSTFNHJAEQGYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3.C24H33N3.C23H21F2N3.C22H29N3/c1-17-20(22-11-7-8-12-28(22)2)15-18(24(25,26)27)16-21(17)23-29(3)13-14-30(23)19-9-5-4-6-10-19;1-16-14-17(2)22(23-26(8)12-13-27(23)9)18(3)21(16)20-15-19(24(4,5)6)10-11-25(20)7;1-16-21(20-11-7-8-12-26(20)2)18(24)15-19(25)22(16)23-27(3)13-14-28(23)17-9-5-4-6-10-17;1-16-18(20-15-17(22(2,3)4)11-12-23(20)5)9-8-10-19(16)21-24(6)13-14-25(21)7/h4-16H,1-3H3;10-15H,1-9H3;4-15H,1-3H3;8-15H,1-7H3/q4*+2.
What are the key properties of 4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium?
4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium has a molecular weight of 1485.94 g/mol, XLogP of 16.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;4-tert-butyl-2-[3-(1,3-dimethylimidazol-1-ium-2-yl)-2,4,6-trimethylphenyl]-1-methylpyridin-1-ium;2-[4,6-difluoro-2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(1-methyl-3-phenylimidazol-1-ium-2-yl)-5-(trifluoromethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 158204498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).