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

C69H69F4N5O+4 — CID 161466816

IUPAC1-(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
SMILESCOc1ccc(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/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/h5-13H,1-4H3;4-12H,1-3H3;4-12H,1-3H3;3-8H,1-2H3/q4*+1
InChIKeyCTQLURNCJKHQAT-UHFFFAOYSA-N
MW1060.34 g/mol
LogP14.95
Rot. Bonds6

About 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

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 161466816) has the molecular formula C69H69F4N5O+4 and a molecular weight of 1060.34 g/mol. Its IUPAC name is 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 Name1-(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 CID161466816
Molecular FormulaC69H69F4N5O+4
Molecular Weight1060.34 g/mol
Exact Mass1059.54
IUPAC Name1-(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
SMILESCOc1ccc(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/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/h5-13H,1-4H3;4-12H,1-3H3;4-12H,1-3H3;3-8H,1-2H3/q4*+1
InChIKeyCTQLURNCJKHQAT-UHFFFAOYSA-N
XLogP14.95
TPSA27.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.34
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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

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CID 137651159
5-Methyl-2-[4-(trifluoromethoxy)phenyl]phenanthridin-5-ium chloride
CID 145963070
5,9-Dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164616863
5,10-Dimethyl-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indol-6-yl]phenanthridin-5-ium chloride
CID 164627067
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
2-[4-Fluoro-2-[5-fluoro-3-[(4-methoxyphenyl)methyl]-2-pyridin-2-ylphenyl]-6-[(4-methoxyphenyl)methyl]phenyl]pyridine
CID 134833888
4-[(S)-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-methoxymethyl]-6-methoxyquinoline
CID 135085460
4-(4-Methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,5-naphthyridine
CID 139095340
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CID 139103622

Frequently Asked Questions

What is the IUPAC name of 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 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 161466816) is 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 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 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 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 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 CTQLURNCJKHQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2.C18H18NO.C18H18N.C14H12F4N/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/h5-13H,1-4H3;4-12H,1-3H3;4-12H,1-3H3;3-8H,1-2H3/q4*+1.
What are the key properties of 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?
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 1060.34 g/mol, XLogP of 14.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 161466816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).