6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium

C117H98N4O4+4 — CID 160653818

About 6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium

6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium (PubChem CID 160653818) has the molecular formula C117H98N4O4+4 and a molecular weight of 1638.18 g/mol. Its IUPAC name is 6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium
• PubChem CID: 160653818
• Molecular Formula: C117H98N4O4+4
• Molecular Weight: 1638.18 g/mol
• Exact Mass: 1636.84
• IUPAC Name: 6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium
• SMILES: Cc1ccc2c(oc3cc4ccccc4cc32)c1-c1cc2ccccc2c[n+]1C.[2H]C([2H])([2H])c1cc2c(oc3cc4ccccc4cc32)c(-c2c3ccc(C([2H])(C)C([2H])([2H])[2H])cc3cc[n+]2C)c1C.[2H]C([2H])([2H])c1cc2c(oc3cc4ccccc4cc32)c(-c2c3ccc(C([2H])(C)C)cc3cc[n+]2C)c1C.[2H]C([2H])([2H])c1cc2c(oc3cc4ccccc4cc32)c(-c2cc3ccccc3c[n+]2C)c1C
• InChI: InChI=1S/2C31H28NO.C28H22NO.C27H20NO/c2*1-18(2)21-10-11-25-24(15-21)12-13-32(5)30(25)29-20(4)19(3)14-27-26-16-22-8-6-7-9-23(22)17-28(26)33-31(27)29;1-17-12-24-23-13-19-8-4-5-10-21(19)15-26(23)30-28(24)27(18(17)2)25-14-20-9-6-7-11-22(20)16-29(25)3;1-17-11-12-22-23-13-18-7-3-4-9-20(18)15-25(23)29-27(22)26(17)24-14-19-8-5-6-10-21(19)16-28(24)2/h2*6-18H,1-5H3;4-16H,1-3H3;3-16H,1-2H3/q4*+1/i1D3,3D3,18D;3D3,18D;1D3
• InChIKey: PNAOSRQQUZLGKT-OBQKIJCRSA-N
• XLogP: 29.94
• TPSA: 68.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1638.18
LogP ≤ 5	29.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium?

The IUPAC name of 6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium (CID 160653818) is 6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium.

What is the SMILES notation for 6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium?

The canonical SMILES for 6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium is Cc1ccc2c(oc3cc4ccccc4cc32)c1-c1cc2ccccc2c[n+]1C.[2H]C([2H])([2H])c1cc2c(oc3cc4ccccc4cc32)c(-c2c3ccc(C([2H])(C)C([2H])([2H])[2H])cc3cc[n+]2C)c1C.[2H]C([2H])([2H])c1cc2c(oc3cc4ccccc4cc32)c(-c2c3ccc(C([2H])(C)C)cc3cc[n+]2C)c1C.[2H]C([2H])([2H])c1cc2c(oc3cc4ccccc4cc32)c(-c2cc3ccccc3c[n+]2C)c1C.

What is the InChIKey of 6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium?

The InChIKey is PNAOSRQQUZLGKT-OBQKIJCRSA-N. The full InChI is InChI=1S/2C31H28NO.C28H22NO.C27H20NO/c2*1-18(2)21-10-11-25-24(15-21)12-13-32(5)30(25)29-20(4)19(3)14-27-26-16-22-8-6-7-9-23(22)17-28(26)33-31(27)29;1-17-12-24-23-13-19-8-4-5-10-21(19)15-26(23)30-28(24)27(18(17)2)25-14-20-9-6-7-11-22(20)16-29(25)3;1-17-11-12-22-23-13-18-7-3-4-9-20(18)15-25(23)29-27(22)26(17)24-14-19-8-5-6-10-21(19)16-28(24)2/h2*6-18H,1-5H3;4-16H,1-3H3;3-16H,1-2H3/q4*+1/i1D3,3D3,18D;3D3,18D;1D3;.

What are the key properties of 6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium?

6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium has a molecular weight of 1638.18 g/mol, XLogP of 29.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium is sourced from PubChem (CID 160653818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).