6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium

C146H122N5O5+5 — CID 158897565

About 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium

6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium (PubChem CID 158897565) has the molecular formula C146H122N5O5+5 and a molecular weight of 2031.64 g/mol. Its IUPAC name is 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium
• PubChem CID: 158897565
• Molecular Formula: C146H122N5O5+5
• Molecular Weight: 2031.64 g/mol
• Exact Mass: 2029.97
• IUPAC Name: 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium
• SMILES: Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1c2ccc(C(C)C)cc2cc[n+]1C.Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1c2ccccc2cc[n+]1C.Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1cc2ccccc2c[n+]1C.[2H]C(C)(C)c1ccc2c(-c3c(C)c(C)cc4c3oc3c5ccccc5ccc43)[n+](C)ccc2c1.[2H]C([2H])([2H])C([2H])(C)c1ccc2c(-c3c(C)c(C)cc4c3oc3c5ccccc5ccc43)[n+](C)ccc2c1
• InChI: InChI=1S/2C31H28NO.C30H26NO.2C27H20NO/c2*1-18(2)22-11-12-24-23(17-22)14-15-32(5)29(24)28-20(4)19(3)16-27-26-13-10-21-8-6-7-9-25(21)30(26)33-31(27)28;1-18(2)21-11-13-23-22(17-21)15-16-31(4)28(23)27-19(3)9-12-26-25-14-10-20-7-5-6-8-24(20)29(25)32-30(26)27;1-17-11-13-23-22-14-12-18-7-4-6-10-21(18)26(22)29-27(23)24(17)25-20-9-5-3-8-19(20)15-16-28(25)2;1-17-11-13-23-22-14-12-18-7-5-6-10-21(18)26(22)29-27(23)25(17)24-15-19-8-3-4-9-20(19)16-28(24)2/h2*6-18H,1-5H3;5-18H,1-4H3;2*3-16H,1-2H3/q5*+1/i1D3,18D;18D
• InChIKey: HYXDGKBEFGKKFY-DIUMITFTSA-N
• XLogP: 37.45
• TPSA: 85.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2031.64
LogP ≤ 5	37.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium?

The IUPAC name of 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium (CID 158897565) is 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium.

What is the SMILES notation for 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium?

The canonical SMILES for 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium is Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1c2ccc(C(C)C)cc2cc[n+]1C.Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1c2ccccc2cc[n+]1C.Cc1ccc2c(oc3c4ccccc4ccc23)c1-c1cc2ccccc2c[n+]1C.[2H]C(C)(C)c1ccc2c(-c3c(C)c(C)cc4c3oc3c5ccccc5ccc43)[n+](C)ccc2c1.[2H]C([2H])([2H])C([2H])(C)c1ccc2c(-c3c(C)c(C)cc4c3oc3c5ccccc5ccc43)[n+](C)ccc2c1.

What is the InChIKey of 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium?

The InChIKey is HYXDGKBEFGKKFY-DIUMITFTSA-N. The full InChI is InChI=1S/2C31H28NO.C30H26NO.2C27H20NO/c2*1-18(2)22-11-12-24-23(17-22)14-15-32(5)29(24)28-20(4)19(3)16-27-26-13-10-21-8-6-7-9-25(21)30(26)33-31(27)28;1-18(2)21-11-13-23-22(17-21)15-16-31(4)28(23)27-19(3)9-12-26-25-14-10-20-7-5-6-8-24(20)29(25)32-30(26)27;1-17-11-13-23-22-14-12-18-7-4-6-10-21(18)26(22)29-27(23)24(17)25-20-9-5-3-8-19(20)15-16-28(25)2;1-17-11-13-23-22-14-12-18-7-5-6-10-21(18)26(22)29-27(23)25(17)24-15-19-8-3-4-9-20(19)16-28(24)2/h2*6-18H,1-5H3;5-18H,1-4H3;2*3-16H,1-2H3/q5*+1/i1D3,18D;18D;;;.

What are the key properties of 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium?

6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium has a molecular weight of 2031.64 g/mol, XLogP of 37.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-deuteriopropan-2-yl)-1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methylisoquinolin-2-ium;1-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-3-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium;2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 158897565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).