9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline

C116H98N6O4+4 — CID 160714391

About 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline

9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline (PubChem CID 160714391) has the molecular formula C116H98N6O4+4 and a molecular weight of 1643.12 g/mol. Its IUPAC name is 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline.

Molecular Properties

• Compound Name: 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline
• PubChem CID: 160714391
• Molecular Formula: C116H98N6O4+4
• Molecular Weight: 1643.12 g/mol
• Exact Mass: 1641.78
• IUPAC Name: 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline
• SMILES: Cc1c(-c2c3ccc(C(C)C)cc3cc[n+]2C)ccc2c1oc1c3ccccc3cnc21.Cc1c(-c2ccc3ccccc3[n+]2C)ccc2c1oc1c3ccccc3ccc21.[2H]C(C)(C)c1ccc2c(-c3ccc4c(oc5c6ccccc6cnc45)c3C)[n+](C)ccc2c1.[2H]C([2H])(c1ccc2c(-c3ccc4c(oc5c6ccccc6ccc45)c3C)[n+](C)ccc2c1)C(C)C
• InChI: InChI=1S/C31H28NO.2C29H25N2O.C27H20NO/c1-19(2)17-21-9-11-25-23(18-21)15-16-32(4)29(25)24-13-14-27-28-12-10-22-7-5-6-8-26(22)31(28)33-30(27)20(24)3;2*1-17(2)19-9-10-23-20(15-19)13-14-31(4)27(23)22-11-12-25-26-29(32-28(25)18(22)3)24-8-6-5-7-21(24)16-30-26;1-17-20(25-16-12-19-8-4-6-10-24(19)28(25)2)14-15-22-23-13-11-18-7-3-5-9-21(18)27(23)29-26(17)22/h5-16,18-19H,17H2,1-4H3;2*5-17H,1-4H3;3-16H,1-2H3/q4*+1/i17D2;17D
• InChIKey: CYGOUVBPFRHNJL-QAGXBWSXSA-N
• XLogP: 29.00
• TPSA: 93.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1643.12
LogP ≤ 5	29.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline?

The IUPAC name of 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline (CID 160714391) is 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline.

What is the SMILES notation for 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline?

The canonical SMILES for 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline is Cc1c(-c2c3ccc(C(C)C)cc3cc[n+]2C)ccc2c1oc1c3ccccc3cnc21.Cc1c(-c2ccc3ccccc3[n+]2C)ccc2c1oc1c3ccccc3ccc21.[2H]C(C)(C)c1ccc2c(-c3ccc4c(oc5c6ccccc6cnc45)c3C)[n+](C)ccc2c1.[2H]C([2H])(c1ccc2c(-c3ccc4c(oc5c6ccccc6ccc45)c3C)[n+](C)ccc2c1)C(C)C.

What is the InChIKey of 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline?

The InChIKey is CYGOUVBPFRHNJL-QAGXBWSXSA-N. The full InChI is InChI=1S/C31H28NO.2C29H25N2O.C27H20NO/c1-19(2)17-21-9-11-25-23(18-21)15-16-32(4)29(25)24-13-14-27-28-12-10-22-7-5-6-8-26(22)31(28)33-30(27)20(24)3;2*1-17(2)19-9-10-23-20(15-19)13-14-31(4)27(23)22-11-12-25-26-29(32-28(25)18(22)3)24-8-6-5-7-21(24)16-30-26;1-17-20(25-16-12-19-8-4-6-10-24(19)28(25)2)14-15-22-23-13-11-18-7-3-5-9-21(18)27(23)29-26(17)22/h5-16,18-19H,17H2,1-4H3;2*5-17H,1-4H3;3-16H,1-2H3/q4*+1/i17D2;17D;;.

What are the key properties of 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline?

9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline has a molecular weight of 1643.12 g/mol, XLogP of 29.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline is sourced from PubChem (CID 160714391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).