1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium

C104H102N5O3+5 — CID 160780286

IUPAC1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
SMILESCc1ccc(-c2c(C)ccc3c2oc2ccccc23)[n+](C)c1.Cc1ccc2c(oc3ccccc32)c1-c1cc(C(C)C)cc[n+]1C.Cc1ccc2c(oc3ccccc32)c1-c1cccc[n+]1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)[n+](C)c1
InChIInChI=1S/C22H22NO.C22H24N.C21H22N.C20H18NO.C19H16NO/c1-14(2)16-11-12-23(4)19(13-16)21-15(3)9-10-18-17-7-5-6-8-20(17)24-22(18)21;1-15-12-22(23(5)14-18(15)4)21-13-20(16(2)11-17(21)3)19-9-7-6-8-10-19;1-15-10-11-21(22(4)14-15)20-13-19(16(2)12-17(20)3)18-8-6-5-7-9-18;1-13-8-11-17(21(3)12-13)19-14(2)9-10-16-15-6-4-5-7-18(15)22-20(16)19;1-13-10-11-15-14-7-3-4-9-17(14)21-19(15)18(13)16-8-5-6-12-20(16)2/h5-14H,1-4H3;6-14H,1-5H3;5-14H,1-4H3;4-12H,1-3H3;3-12H,1-2H3/q5*+1/i;2D3,4D3;1D3,2D3;;
InChIKeyUYXKWMSZBXKSDI-KQSUPDMYSA-N
MW1482.07 g/mol
LogP24.44
Rot. Bonds12

About 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium

1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 160780286) has the molecular formula C104H102N5O3+5 and a molecular weight of 1482.07 g/mol. Its IUPAC name is 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID160780286
Molecular FormulaC104H102N5O3+5
Molecular Weight1482.07 g/mol
Exact Mass1480.87
IUPAC Name1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
SMILESCc1ccc(-c2c(C)ccc3c2oc2ccccc23)[n+](C)c1.Cc1ccc2c(oc3ccccc32)c1-c1cc(C(C)C)cc[n+]1C.Cc1ccc2c(oc3ccccc32)c1-c1cccc[n+]1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)[n+](C)c1
InChIInChI=1S/C22H22NO.C22H24N.C21H22N.C20H18NO.C19H16NO/c1-14(2)16-11-12-23(4)19(13-16)21-15(3)9-10-18-17-7-5-6-8-20(17)24-22(18)21;1-15-12-22(23(5)14-18(15)4)21-13-20(16(2)11-17(21)3)19-9-7-6-8-10-19;1-15-10-11-21(22(4)14-15)20-13-19(16(2)12-17(20)3)18-8-6-5-7-9-18;1-13-8-11-17(21(3)12-13)19-14(2)9-10-16-15-6-4-5-7-18(15)22-20(16)19;1-13-10-11-15-14-7-3-4-9-17(14)21-19(15)18(13)16-8-5-6-12-20(16)2/h5-14H,1-4H3;6-14H,1-5H3;5-14H,1-4H3;4-12H,1-3H3;3-12H,1-2H3/q5*+1/i;2D3,4D3;1D3,2D3;;
InChIKeyUYXKWMSZBXKSDI-KQSUPDMYSA-N
XLogP24.44
TPSA58.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001482.07
LogP ≤ 524.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium (CID 160780286) is 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is Cc1ccc(-c2c(C)ccc3c2oc2ccccc23)[n+](C)c1.Cc1ccc2c(oc3ccccc32)c1-c1cc(C(C)C)cc[n+]1C.Cc1ccc2c(oc3ccccc32)c1-c1cccc[n+]1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)cc1C.[2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2C)[n+](C)c1.
What is the InChIKey of 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is UYXKWMSZBXKSDI-KQSUPDMYSA-N. The full InChI is InChI=1S/C22H22NO.C22H24N.C21H22N.C20H18NO.C19H16NO/c1-14(2)16-11-12-23(4)19(13-16)21-15(3)9-10-18-17-7-5-6-8-20(17)24-22(18)21;1-15-12-22(23(5)14-18(15)4)21-13-20(16(2)11-17(21)3)19-9-7-6-8-10-19;1-15-10-11-21(22(4)14-15)20-13-19(16(2)12-17(20)3)18-8-6-5-7-9-18;1-13-8-11-17(21(3)12-13)19-14(2)9-10-16-15-6-4-5-7-18(15)22-20(16)19;1-13-10-11-15-14-7-3-4-9-17(14)21-19(15)18(13)16-8-5-6-12-20(16)2/h5-14H,1-4H3;6-14H,1-5H3;5-14H,1-4H3;4-12H,1-3H3;3-12H,1-2H3/q5*+1/i;2D3,4D3;1D3,2D3;;.
What are the key properties of 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium?
1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1482.07 g/mol, XLogP of 24.44, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 160780286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).