2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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

C80H79F6N6O2+5 — CID 161340252

IUPAC2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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
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(-c2[nH]c3ccccc3[n+]2C)c1.Cc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1
InChIInChI=1S/C18H18NO.C18H18N.C16H16N2.C14H12F4N.C14H14F2NO/c1-13-8-9-15(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;1-11-8-9-12(2)13(10-11)16-17-14-6-4-5-7-15(14)18(16)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/h4-12H,1-3H3;4-12H,1-3H3;4-10H,1-3H3;3-8H,1-2H3;4-8H,1-3H3/q2*+1;;2*+1/p+1
InChIKeySYXCGZVUMKPCOV-UHFFFAOYSA-O
MW1270.54 g/mol
LogP17.29
Rot. Bonds7

About 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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

2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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 (PubChem CID 161340252) has the molecular formula C80H79F6N6O2+5 and a molecular weight of 1270.54 g/mol. Its IUPAC name is 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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.

Molecular Properties

Compound Name2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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
PubChem CID161340252
Molecular FormulaC80H79F6N6O2+5
Molecular Weight1270.54 g/mol
Exact Mass1269.61
IUPAC Name2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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
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(-c2[nH]c3ccccc3[n+]2C)c1.Cc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1
InChIInChI=1S/C18H18NO.C18H18N.C16H16N2.C14H12F4N.C14H14F2NO/c1-13-8-9-15(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;1-11-8-9-12(2)13(10-11)16-17-14-6-4-5-7-15(14)18(16)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/h4-12H,1-3H3;4-12H,1-3H3;4-10H,1-3H3;3-8H,1-2H3;4-8H,1-3H3/q2*+1;;2*+1/p+1
InChIKeySYXCGZVUMKPCOV-UHFFFAOYSA-O
XLogP17.29
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.54
LogP ≤ 517.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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 with MolForge

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Related Compounds

2-(3-(4-(5-fluoro-2-(pyridin-2-yl)-1H-benzo[d]imidazol-1-yl)phenoxy)propyl)-2,3-dihydro-1H-benzo[de]isoquinoline
CID 44580382
N-[2-(Aminomethyl)-4-methoxybenzyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53320374
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-9H-pyrido[2,3-b]indole
CID 72194677
4-(4-(6-methoxynaphthalen-2-yl)-2-(2-(trifluoromethyl)phenyl)-1H-imidazol-5-yl)pyridine
CID 44433570
4-[7-Fluoro-2-methyl-8-[2-methyl-4-(4-methylpyrimidin-2-yl)oxyphenyl]imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxamide
CID 117892657
4-[7-Fluoro-2-methyl-8-[2-methyl-4-(4-methylpyrimidin-2-yl)oxyphenyl]imidazo[4,5-c]quinolin-1-yl]-4-methylpiperidine-1-carboxamide
CID 121338041
4-(2-(2-fluorophenyl)-4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl)pyridine
CID 44433567
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
2-N-isoquinolin-1-yl-6-N-[2-(4-methoxyphenyl)ethyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117083209
6-(3-fluoro-4-phenylmethoxyphenyl)-2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridine
CID 10288407
N-[(4-fluoro-1H-benzimidazol-2-yl)methyl]-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine
CID 11744532
2-(1-fluoro-6-methoxynaphthalen-2-yl)-3H-imidazo[4,5-c]pyridine
CID 20398301

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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?
The IUPAC name of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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 (CID 161340252) is 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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.
What is the SMILES notation for 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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?
The canonical SMILES for 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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 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(-c2[nH]c3ccccc3[n+]2C)c1.Cc1ccc(C)c(-c2c3ccccc3cc[n+]2C)c1.
What is the InChIKey of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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?
The InChIKey is SYXCGZVUMKPCOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18NO.C18H18N.C16H16N2.C14H12F4N.C14H14F2NO/c1-13-8-9-15(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;1-11-8-9-12(2)13(10-11)16-17-14-6-4-5-7-15(14)18(16)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/h4-12H,1-3H3;4-12H,1-3H3;4-10H,1-3H3;3-8H,1-2H3;4-8H,1-3H3/q2*+1;;2*+1/p+1.
What are the key properties of 2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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?
2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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 has a molecular weight of 1270.54 g/mol, XLogP of 17.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 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-(2,5-dimethylphenyl)-3-methyl-1H-benzimidazol-3-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 is sourced from PubChem (CID 161340252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).