4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium

C80H99F5N5O3+5 — CID 160829592

IUPAC4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium
SMILESC.C.C.C.C.COc1ccc(-c2ccc(C(F)(F)F)c[n+]2C)c(C)c1.Cc1cc(F)cc(F)c1-c1cccc[n+]1C.Cc1cc2c(cc1-c1cc(C(C)(C)C)cc[n+]1C)OCO2.Cc1ccc(-c2cccc[n+]2C)c(C)c1.Cc1cccc2ccc3ccc[n+](C)c3c12
InChIInChI=1S/C18H22NO2.C15H15F3NO.C15H14N.C14H16N.C13H12F2N.5CH4/c1-12-8-16-17(21-11-20-16)10-14(12)15-9-13(18(2,3)4)6-7-19(15)5;1-10-8-12(20-3)5-6-13(10)14-7-4-11(9-19(14)2)15(16,17)18;1-11-5-3-6-12-8-9-13-7-4-10-16(2)15(13)14(11)12;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;1-9-7-10(14)8-11(15)13(9)12-5-3-4-6-16(12)2;;;;;/h6-10H,11H2,1-5H3;4-9H,1-3H3;3-10H,1-2H3;4-10H,1-3H3;3-8H,1-2H3;5*1H4/q5*+1;;;;;
InChIKeyOJEHHAWMGRHXFA-UHFFFAOYSA-N
MW1273.69 g/mol
LogP18.89
Rot. Bonds5

About 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium

4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium (PubChem CID 160829592) has the molecular formula C80H99F5N5O3+5 and a molecular weight of 1273.69 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium
PubChem CID160829592
Molecular FormulaC80H99F5N5O3+5
Molecular Weight1273.69 g/mol
Exact Mass1272.76
IUPAC Name4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium
SMILESC.C.C.C.C.COc1ccc(-c2ccc(C(F)(F)F)c[n+]2C)c(C)c1.Cc1cc(F)cc(F)c1-c1cccc[n+]1C.Cc1cc2c(cc1-c1cc(C(C)(C)C)cc[n+]1C)OCO2.Cc1ccc(-c2cccc[n+]2C)c(C)c1.Cc1cccc2ccc3ccc[n+](C)c3c12
InChIInChI=1S/C18H22NO2.C15H15F3NO.C15H14N.C14H16N.C13H12F2N.5CH4/c1-12-8-16-17(21-11-20-16)10-14(12)15-9-13(18(2,3)4)6-7-19(15)5;1-10-8-12(20-3)5-6-13(10)14-7-4-11(9-19(14)2)15(16,17)18;1-11-5-3-6-12-8-9-13-7-4-10-16(2)15(13)14(11)12;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;1-9-7-10(14)8-11(15)13(9)12-5-3-4-6-16(12)2;;;;;/h6-10H,11H2,1-5H3;4-9H,1-3H3;3-10H,1-2H3;4-10H,1-3H3;3-8H,1-2H3;5*1H4/q5*+1;;;;;
InChIKeyOJEHHAWMGRHXFA-UHFFFAOYSA-N
XLogP18.89
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.69
LogP ≤ 518.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium?
The IUPAC name of 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium (CID 160829592) is 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium?
The canonical SMILES for 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium is C.C.C.C.C.COc1ccc(-c2ccc(C(F)(F)F)c[n+]2C)c(C)c1.Cc1cc(F)cc(F)c1-c1cccc[n+]1C.Cc1cc2c(cc1-c1cc(C(C)(C)C)cc[n+]1C)OCO2.Cc1ccc(-c2cccc[n+]2C)c(C)c1.Cc1cccc2ccc3ccc[n+](C)c3c12.
What is the InChIKey of 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium?
The InChIKey is OJEHHAWMGRHXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2.C15H15F3NO.C15H14N.C14H16N.C13H12F2N.5CH4/c1-12-8-16-17(21-11-20-16)10-14(12)15-9-13(18(2,3)4)6-7-19(15)5;1-10-8-12(20-3)5-6-13(10)14-7-4-11(9-19(14)2)15(16,17)18;1-11-5-3-6-12-8-9-13-7-4-10-16(2)15(13)14(11)12;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;1-9-7-10(14)8-11(15)13(9)12-5-3-4-6-16(12)2;;;;;/h6-10H,11H2,1-5H3;4-9H,1-3H3;3-10H,1-2H3;4-10H,1-3H3;3-8H,1-2H3;5*1H4/q5*+1;;;;;.
What are the key properties of 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium?
4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium has a molecular weight of 1273.69 g/mol, XLogP of 18.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)pyridin-1-ium;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;1,10-dimethylbenzo[h]quinolin-1-ium;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;methane;2-(4-methoxy-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium is sourced from PubChem (CID 160829592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).