2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium

C119H132N5O5+5 — CID 158379682

About 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium

2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium (PubChem CID 158379682) has the molecular formula C119H132N5O5+5 and a molecular weight of 1712.39 g/mol. Its IUPAC name is 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium.

Molecular Properties

• Compound Name: 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
• PubChem CID: 158379682
• Molecular Formula: C119H132N5O5+5
• Molecular Weight: 1712.39 g/mol
• Exact Mass: 1711.02
• IUPAC Name: 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
• SMILES: Cc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC(C)(C)C2.Cc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC(C)(C)C2(C)C.Cc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC(C)(C)C21CCCC1.Cc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC(C)(C)C21CCCCC1.Cc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC1(CCCCC1)C2
• InChI: InChI=1S/C26H30NO.C25H28NO.C24H26NO.C23H26NO.C21H22NO/c1-18-12-13-21-24(28-25(2,3)26(21)14-8-5-9-15-26)23(18)22-16-19-10-6-7-11-20(19)17-27(22)4;1-17-11-12-20-23(27-24(2,3)25(20)13-7-8-14-25)22(17)21-15-18-9-5-6-10-19(18)16-26(21)4;1-17-10-11-19-15-24(12-6-3-7-13-24)26-23(19)22(17)21-14-18-8-4-5-9-20(18)16-25(21)2;1-15-11-12-18-21(25-23(4,5)22(18,2)3)20(15)19-13-16-9-7-8-10-17(16)14-24(19)6;1-14-9-10-16-12-21(2,3)23-20(16)19(14)18-11-15-7-5-6-8-17(15)13-22(18)4/h6-7,10-13,16-17H,5,8-9,14-15H2,1-4H3;5-6,9-12,15-16H,7-8,13-14H2,1-4H3;4-5,8-11,14,16H,3,6-7,12-13,15H2,1-2H3;7-14H,1-6H3;5-11,13H,12H2,1-4H3/q5*+1
• InChIKey: BKMGKEBLLDECQQ-UHFFFAOYSA-N
• XLogP: 26.35
• TPSA: 65.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1712.39
LogP ≤ 5	26.35
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 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium?

The IUPAC name of 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium (CID 158379682) is 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium.

What is the SMILES notation for 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium?

The canonical SMILES for 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium is Cc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC(C)(C)C2.Cc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC(C)(C)C2(C)C.Cc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC(C)(C)C21CCCC1.Cc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC(C)(C)C21CCCCC1.Cc1ccc2c(c1-c1cc3ccccc3c[n+]1C)OC1(CCCCC1)C2.

What is the InChIKey of 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium?

The InChIKey is BKMGKEBLLDECQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30NO.C25H28NO.C24H26NO.C23H26NO.C21H22NO/c1-18-12-13-21-24(28-25(2,3)26(21)14-8-5-9-15-26)23(18)22-16-19-10-6-7-11-20(19)17-27(22)4;1-17-11-12-20-23(27-24(2,3)25(20)13-7-8-14-25)22(17)21-15-18-9-5-6-10-19(18)16-26(21)4;1-17-10-11-19-15-24(12-6-3-7-13-24)26-23(19)22(17)21-14-18-8-4-5-9-20(18)16-25(21)2;1-15-11-12-18-21(25-23(4,5)22(18,2)3)20(15)19-13-16-9-7-8-10-17(16)14-24(19)6;1-14-9-10-16-12-21(2,3)23-20(16)19(14)18-11-15-7-5-6-8-17(15)13-22(18)4/h6-7,10-13,16-17H,5,8-9,14-15H2,1-4H3;5-6,9-12,15-16H,7-8,13-14H2,1-4H3;4-5,8-11,14,16H,3,6-7,12-13,15H2,1-2H3;7-14H,1-6H3;5-11,13H,12H2,1-4H3/q5*+1.

What are the key properties of 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium?

2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium has a molecular weight of 1712.39 g/mol, XLogP of 26.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclohexane]-7-yl)isoquinolin-2-ium;2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium is sourced from PubChem (CID 158379682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).