2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline

C99H96F10N8O2+6 — CID 158111872

IUPAC2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline
SMILESCOc1cc[n+](C)c(-c2c(C)cc(F)cc2F)c1.COc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1cc(F)cc(F)c1-c1ccc(C(F)(F)F)c[n+]1C.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1ccc(N(C)C)cc1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C19H21N2.C18H18NO.C18H18N.C16H13F3N2.C14H11F5N.C14H14F2NO/c1-14-9-10-16(20(2)3)13-18(14)19-17-8-6-5-7-15(17)11-12-21(19)4;1-13-8-9-15(20-3)12-17(13)18-16-7-5-4-6-14(16)10-11-19(18)2;1-13-8-9-14(2)17(12-13)18-16-7-5-4-6-15(16)10-11-19(18)3;1-10-7-8-11(16(17,18)19)9-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-8-5-10(15)6-11(16)13(8)12-4-3-9(7-20(12)2)14(17,18)19;1-9-6-10(15)7-12(16)14(9)13-8-11(18-3)4-5-17(13)2/h5-13H,1-4H3;4-12H,1-3H3;4-12H,1-3H3;3-9H,1-2H3;3-7H,1-2H3;4-8H,1-3H3/q3*+1;;2*+1/p+1
InChIKeyOOWAWZNMSPISGV-UHFFFAOYSA-O
MW1619.89 g/mol
LogP21.85
Rot. Bonds9

About 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline

2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline (PubChem CID 158111872) has the molecular formula C99H96F10N8O2+6 and a molecular weight of 1619.89 g/mol. Its IUPAC name is 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline.

Molecular Properties

Compound Name2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline
PubChem CID158111872
Molecular FormulaC99H96F10N8O2+6
Molecular Weight1619.89 g/mol
Exact Mass1618.75
IUPAC Name2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline
SMILESCOc1cc[n+](C)c(-c2c(C)cc(F)cc2F)c1.COc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1cc(F)cc(F)c1-c1ccc(C(F)(F)F)c[n+]1C.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1ccc(N(C)C)cc1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C19H21N2.C18H18NO.C18H18N.C16H13F3N2.C14H11F5N.C14H14F2NO/c1-14-9-10-16(20(2)3)13-18(14)19-17-8-6-5-7-15(17)11-12-21(19)4;1-13-8-9-15(20-3)12-17(13)18-16-7-5-4-6-14(16)10-11-19(18)2;1-13-8-9-14(2)17(12-13)18-16-7-5-4-6-15(16)10-11-19(18)3;1-10-7-8-11(16(17,18)19)9-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-8-5-10(15)6-11(16)13(8)12-4-3-9(7-20(12)2)14(17,18)19;1-9-6-10(15)7-12(16)14(9)13-8-11(18-3)4-5-17(13)2/h5-13H,1-4H3;4-12H,1-3H3;4-12H,1-3H3;3-9H,1-2H3;3-7H,1-2H3;4-8H,1-3H3/q3*+1;;2*+1/p+1
InChIKeyOOWAWZNMSPISGV-UHFFFAOYSA-O
XLogP21.85
TPSA60.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001619.89
LogP ≤ 521.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline with MolForge

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Related Compounds

7-[(E)-2-[1-[3-[4-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-3-methylphenoxy]propyl]-2,6-dimethylpyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;2,2,2-trifluoroacetate
CID 156009714
6-N-[(5-ethyl-2-fluoro-3-methoxyphenyl)-[5-(2-fluorophenyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine
CID 57803625
6-N-[[5-(2,3-difluorophenyl)-1H-imidazol-2-yl]-(5-ethyl-2-fluoro-3-methoxyphenyl)methyl]isoquinoline-1,6-diamine
CID 57803872
6-N-[(5-ethyl-2-fluoro-3-methoxyphenyl)-[5-(3-fluorophenyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine
CID 57804000
4-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-1H-benzimidazole
CID 57835124
4-[3-[3-(1H-benzimidazol-2-yl)phenoxy]phenyl]-3-benzyl-8-(trifluoromethyl)quinoline
CID 68933146
6-[4-[5-[2-[2-[4-(1H-benzimidazol-5-yl)-3-fluorophenyl]phenoxy]pyrimidin-5-yl]-2-pyrimidin-2-yloxyphenyl]-2-fluorophenyl]-3H-imidazo[4,5-b]pyridine
CID 138711782
6-(1-Cyclohexylbenzimidazol-2-yl)-2-[5-methoxy-2-[4-(trifluoromethyl)phenyl]phenyl]quinoline
CID 141106812
(1S)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-methyl-7-[[2-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146177956
8-ethyl-N-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146177964
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-fluoro-1-methyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146177971
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-6-fluoro-7-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 146177972

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline?
The IUPAC name of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline (CID 158111872) is 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline.
What is the SMILES notation for 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline?
The canonical SMILES for 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline is COc1cc[n+](C)c(-c2c(C)cc(F)cc2F)c1.COc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1cc(F)cc(F)c1-c1ccc(C(F)(F)F)c[n+]1C.Cc1ccc(C(F)(F)F)cc1-c1[nH]c2ccccc2[n+]1C.Cc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1ccc(N(C)C)cc1-c1c2ccccc2cc[n+]1C.
What is the InChIKey of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline?
The InChIKey is OOWAWZNMSPISGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N2.C18H18NO.C18H18N.C16H13F3N2.C14H11F5N.C14H14F2NO/c1-14-9-10-16(20(2)3)13-18(14)19-17-8-6-5-7-15(17)11-12-21(19)4;1-13-8-9-15(20-3)12-17(13)18-16-7-5-4-6-14(16)10-11-19(18)2;1-13-8-9-14(2)17(12-13)18-16-7-5-4-6-15(16)10-11-19(18)3;1-10-7-8-11(16(17,18)19)9-12(10)15-20-13-5-3-4-6-14(13)21(15)2;1-8-5-10(15)6-11(16)13(8)12-4-3-9(7-20(12)2)14(17,18)19;1-9-6-10(15)7-12(16)14(9)13-8-11(18-3)4-5-17(13)2/h5-13H,1-4H3;4-12H,1-3H3;4-12H,1-3H3;3-9H,1-2H3;3-7H,1-2H3;4-8H,1-3H3/q3*+1;;2*+1/p+1.
What are the key properties of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline?
2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline has a molecular weight of 1619.89 g/mol, XLogP of 21.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;3-methyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline is sourced from PubChem (CID 158111872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).