1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium

C267H280N16OS+12 — CID 159196094

IUPAC1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium
SMILESCc1ccc2cc(C)[n+](C)c(-c3cc(-c4cccnc4)ccc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4c(cc3C)-c3ccccc3C4(C)C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4c(cc3C)c3ccccc3n4C(C)C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4ccccc4cc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4occc4cc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4sccc4cc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3ccncc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cnccc3C)c2c1.[2H]C([2H])([2H])c1cc(C([2H])(C)C([2H])([2H])[2H])cc(-c2c3cc(C)ccc3cc(C)[n+]2C)c1C.[2H]C([2H])([2H])c1cc(C([2H])(C)C)cc(-c2c3cc(C)ccc3cc(C)[n+]2C)c1C.[2H]C([2H])([2H])c1cc(C)cc(-c2c3cc(C)ccc3cc(C)[n+]2C)c1C.[2H]c1cc([2H])c(C)c(-c2c3cc(C)ccc3cc(C)[n+]2C)c1
InChIInChI=1S/C28H29N2.C28H28N.C24H23N2.C23H22N.2C23H28N.C21H20NO.C21H20NS.C21H24N.C19H20N.2C18H19N2/c1-17(2)30-26-10-8-7-9-22(26)25-14-19(4)23(16-27(25)30)28-24-13-18(3)11-12-21(24)15-20(5)29(28)6;1-17-11-12-20-15-19(3)29(6)27(23(20)13-17)22-16-26-24(14-18(22)2)21-9-7-8-10-25(21)28(26,4)5;1-16-7-9-20-13-18(3)26(4)24(23(20)12-16)22-14-19(10-8-17(22)2)21-6-5-11-25-15-21;1-15-9-10-20-13-17(3)24(4)23(22(20)11-15)21-14-19-8-6-5-7-18(19)12-16(21)2;2*1-14(2)20-11-16(4)18(6)21(13-20)23-22-10-15(3)8-9-19(22)12-17(5)24(23)7;2*1-13-5-6-16-11-15(3)22(4)21(19(16)9-13)18-12-20-17(7-8-23-20)10-14(18)2;1-13-7-8-18-12-16(4)22(6)21(20(18)10-13)19-11-14(2)9-15(3)17(19)5;1-13-9-10-16-12-15(3)20(4)19(18(16)11-13)17-8-6-5-7-14(17)2;1-12-5-6-15-10-14(3)20(4)18(17(15)9-12)16-7-8-19-11-13(16)2;1-12-5-6-15-10-14(3)20(4)18(16(15)9-12)17-11-19-8-7-13(17)2/h7-17H,1-6H3;7-16H,1-6H3;5-15H,1-4H3;5-14H,1-4H3;2*8-14H,1-7H3;2*5-12H,1-4H3;7-12H,1-6H3;5-12H,1-4H3;2*5-11H,1-4H3/q12*+1/i;;;;1D3,4D3,14D;4D3,14D;;;3D3;6D,7D;;
InChIKeyQVVUKVPQARDUNK-FWGXBFOHSA-N
MW3777.45 g/mol
LogP62.52
Rot. Bonds20

About 1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium

1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium (PubChem CID 159196094) has the molecular formula C267H280N16OS+12 and a molecular weight of 3777.45 g/mol. Its IUPAC name is 1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium
PubChem CID159196094
Molecular FormulaC267H280N16OS+12
Molecular Weight3777.45 g/mol
Exact Mass3774.30
IUPAC Name1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium
SMILESCc1ccc2cc(C)[n+](C)c(-c3cc(-c4cccnc4)ccc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4c(cc3C)-c3ccccc3C4(C)C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4c(cc3C)c3ccccc3n4C(C)C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4ccccc4cc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4occc4cc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4sccc4cc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3ccncc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cnccc3C)c2c1.[2H]C([2H])([2H])c1cc(C([2H])(C)C([2H])([2H])[2H])cc(-c2c3cc(C)ccc3cc(C)[n+]2C)c1C.[2H]C([2H])([2H])c1cc(C([2H])(C)C)cc(-c2c3cc(C)ccc3cc(C)[n+]2C)c1C.[2H]C([2H])([2H])c1cc(C)cc(-c2c3cc(C)ccc3cc(C)[n+]2C)c1C.[2H]c1cc([2H])c(C)c(-c2c3cc(C)ccc3cc(C)[n+]2C)c1
InChIInChI=1S/C28H29N2.C28H28N.C24H23N2.C23H22N.2C23H28N.C21H20NO.C21H20NS.C21H24N.C19H20N.2C18H19N2/c1-17(2)30-26-10-8-7-9-22(26)25-14-19(4)23(16-27(25)30)28-24-13-18(3)11-12-21(24)15-20(5)29(28)6;1-17-11-12-20-15-19(3)29(6)27(23(20)13-17)22-16-26-24(14-18(22)2)21-9-7-8-10-25(21)28(26,4)5;1-16-7-9-20-13-18(3)26(4)24(23(20)12-16)22-14-19(10-8-17(22)2)21-6-5-11-25-15-21;1-15-9-10-20-13-17(3)24(4)23(22(20)11-15)21-14-19-8-6-5-7-18(19)12-16(21)2;2*1-14(2)20-11-16(4)18(6)21(13-20)23-22-10-15(3)8-9-19(22)12-17(5)24(23)7;2*1-13-5-6-16-11-15(3)22(4)21(19(16)9-13)18-12-20-17(7-8-23-20)10-14(18)2;1-13-7-8-18-12-16(4)22(6)21(20(18)10-13)19-11-14(2)9-15(3)17(19)5;1-13-9-10-16-12-15(3)20(4)19(18(16)11-13)17-8-6-5-7-14(17)2;1-12-5-6-15-10-14(3)20(4)18(17(15)9-12)16-7-8-19-11-13(16)2;1-12-5-6-15-10-14(3)20(4)18(16(15)9-12)17-11-19-8-7-13(17)2/h7-17H,1-6H3;7-16H,1-6H3;5-15H,1-4H3;5-14H,1-4H3;2*8-14H,1-7H3;2*5-12H,1-4H3;7-12H,1-6H3;5-12H,1-4H3;2*5-11H,1-4H3/q12*+1/i;;;;1D3,4D3,14D;4D3,14D;;;3D3;6D,7D;;
InChIKeyQVVUKVPQARDUNK-FWGXBFOHSA-N
XLogP62.52
TPSA103.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms285
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003777.45
LogP ≤ 562.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?
The IUPAC name of 1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium (CID 159196094) is 1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium.
What is the SMILES notation for 1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?
The canonical SMILES for 1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium is Cc1ccc2cc(C)[n+](C)c(-c3cc(-c4cccnc4)ccc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4c(cc3C)-c3ccccc3C4(C)C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4c(cc3C)c3ccccc3n4C(C)C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4ccccc4cc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4occc4cc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cc4sccc4cc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3ccncc3C)c2c1.Cc1ccc2cc(C)[n+](C)c(-c3cnccc3C)c2c1.[2H]C([2H])([2H])c1cc(C([2H])(C)C([2H])([2H])[2H])cc(-c2c3cc(C)ccc3cc(C)[n+]2C)c1C.[2H]C([2H])([2H])c1cc(C([2H])(C)C)cc(-c2c3cc(C)ccc3cc(C)[n+]2C)c1C.[2H]C([2H])([2H])c1cc(C)cc(-c2c3cc(C)ccc3cc(C)[n+]2C)c1C.[2H]c1cc([2H])c(C)c(-c2c3cc(C)ccc3cc(C)[n+]2C)c1.
What is the InChIKey of 1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?
The InChIKey is QVVUKVPQARDUNK-FWGXBFOHSA-N. The full InChI is InChI=1S/C28H29N2.C28H28N.C24H23N2.C23H22N.2C23H28N.C21H20NO.C21H20NS.C21H24N.C19H20N.2C18H19N2/c1-17(2)30-26-10-8-7-9-22(26)25-14-19(4)23(16-27(25)30)28-24-13-18(3)11-12-21(24)15-20(5)29(28)6;1-17-11-12-20-15-19(3)29(6)27(23(20)13-17)22-16-26-24(14-18(22)2)21-9-7-8-10-25(21)28(26,4)5;1-16-7-9-20-13-18(3)26(4)24(23(20)12-16)22-14-19(10-8-17(22)2)21-6-5-11-25-15-21;1-15-9-10-20-13-17(3)24(4)23(22(20)11-15)21-14-19-8-6-5-7-18(19)12-16(21)2;2*1-14(2)20-11-16(4)18(6)21(13-20)23-22-10-15(3)8-9-19(22)12-17(5)24(23)7;2*1-13-5-6-16-11-15(3)22(4)21(19(16)9-13)18-12-20-17(7-8-23-20)10-14(18)2;1-13-7-8-18-12-16(4)22(6)21(20(18)10-13)19-11-14(2)9-15(3)17(19)5;1-13-9-10-16-12-15(3)20(4)19(18(16)11-13)17-8-6-5-7-14(17)2;1-12-5-6-15-10-14(3)20(4)18(17(15)9-12)16-7-8-19-11-13(16)2;1-12-5-6-15-10-14(3)20(4)18(16(15)9-12)17-11-19-8-7-13(17)2/h7-17H,1-6H3;7-16H,1-6H3;5-15H,1-4H3;5-14H,1-4H3;2*8-14H,1-7H3;2*5-12H,1-4H3;7-12H,1-6H3;5-12H,1-4H3;2*5-11H,1-4H3/q12*+1/i;;;;1D3,4D3,14D;4D3,14D;;;3D3;6D,7D;;.
What are the key properties of 1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium?
1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium has a molecular weight of 3777.45 g/mol, XLogP of 62.52, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-deuteriopropan-2-yl)-2-methyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;1-(3,5-dideuterio-2-methylphenyl)-2,3,7-trimethylisoquinolin-2-ium;1-[2,5-dimethyl-3-(trideuteriomethyl)phenyl]-2,3,7-trimethylisoquinolin-2-ium;3-methyl-9-propan-2-yl-2-(2,3,7-trimethylisoquinolin-2-ium-1-yl)carbazole;2,3,7-trimethyl-1-(5-methyl-1-benzofuran-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(5-methyl-1-benzothiophen-6-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methylnaphthalen-2-yl)isoquinolin-2-ium;2,3,7-trimethyl-1-(3-methyl-4-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium;2,3,7-trimethyl-1-(2-methyl-5-pyridin-3-ylphenyl)isoquinolin-2-ium;2,3,7-trimethyl-1-[2-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-3-(trideuteriomethyl)phenyl]isoquinolin-2-ium;2,3,7-trimethyl-1-(3,9,9-trimethylfluoren-2-yl)isoquinolin-2-ium is sourced from PubChem (CID 159196094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).