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

C83H83F6N6O2+5 — CID 158562228

IUPAC2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-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)ccc1-c1ccc(C(F)(F)F)c[n+]1C.Cc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1ccc(N(C)C)cc1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C19H21N2.C18H18NO.C18H18N.C14H12F4N.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;1-9-7-11(15)4-5-12(9)13-6-3-10(8-19(13)2)14(16,17)18;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;3-8H,1-2H3;4-8H,1-3H3/q5*+1
InChIKeyBSNMEXRLHCLGKT-UHFFFAOYSA-N
MW1310.60 g/mol
LogP17.72
Rot. Bonds8

About 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-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;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline (PubChem CID 158562228) has the molecular formula C83H83F6N6O2+5 and a molecular weight of 1310.60 g/mol. Its IUPAC name is 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-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;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline
PubChem CID158562228
Molecular FormulaC83H83F6N6O2+5
Molecular Weight1310.60 g/mol
Exact Mass1309.65
IUPAC Name2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-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)ccc1-c1ccc(C(F)(F)F)c[n+]1C.Cc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.Cc1ccc(N(C)C)cc1-c1c2ccccc2cc[n+]1C
InChIInChI=1S/C19H21N2.C18H18NO.C18H18N.C14H12F4N.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;1-9-7-11(15)4-5-12(9)13-6-3-10(8-19(13)2)14(16,17)18;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;3-8H,1-2H3;4-8H,1-3H3/q5*+1
InChIKeyBSNMEXRLHCLGKT-UHFFFAOYSA-N
XLogP17.72
TPSA41.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001310.60
LogP ≤ 517.72
H-Bond Donors ≤ 50
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;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline with MolForge

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Related Compounds

5,20-bis[(E)-2-(2-methoxy-1-naphthyl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457286
5,20-bis[(E)-2-(4-methoxy-1-naphthyl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457387
7-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 118539901
4-(4-Methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,5-naphthyridine
CID 139095340
Tetrakis(dichloromethane);bis(6-(trifluoromethoxy)-8-[2,4,5-tris[6-(trifluoromethoxy)quinolin-8-yl]phenyl]quinoline)
CID 139103622
bis(5-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene);nitromethane;tetrakis(trifluoromethanesulfonate)
CID 139185712
2-[4-(4-Fluorophenyl)-2-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
CID 56592311
2-[2,6-Bis(4-fluorophenyl)-4-pyridinyl]-3,4,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
CID 56592312
4-[2-Fluoro-4-(4-phenoxyphenyl)phenoxy]-6,7-dimethylquinoline
CID 58170286
4-[2-Fluoro-4-(6-methoxy-3-pyridinyl)phenoxy]-6,7-dimethylquinoline
CID 58170298
4-Fluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
CID 71165287
4,15-Difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene
CID 71165304

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-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;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline (CID 158562228) is 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-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;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-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;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-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)ccc1-c1ccc(C(F)(F)F)c[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;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline?
The InChIKey is BSNMEXRLHCLGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2.C18H18NO.C18H18N.C14H12F4N.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;1-9-7-11(15)4-5-12(9)13-6-3-10(8-19(13)2)14(16,17)18;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;3-8H,1-2H3;4-8H,1-3H3/q5*+1.
What are the key properties of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-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;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline has a molecular weight of 1310.60 g/mol, XLogP of 17.72, 8 rotatable bonds, 0 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;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline is sourced from PubChem (CID 158562228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).