1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium

C127H140N5O5+5 — CID 158045018

About 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium

1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium (PubChem CID 158045018) has the molecular formula C127H140N5O5+5 and a molecular weight of 1816.55 g/mol. Its IUPAC name is 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium
• PubChem CID: 158045018
• Molecular Formula: C127H140N5O5+5
• Molecular Weight: 1816.55 g/mol
• Exact Mass: 1815.08
• IUPAC Name: 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium
• SMILES: Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OC(C)(C)C4(C)C)c2)cc1.Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OC(C)(C)C4)c2)cc1.Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OC(C)(C)C43CCCC3)c2)cc1.Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OC3(CCCCC3)C4)c2)cc1.Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OCC4)c2)cc1
• InChI: InChI=1S/C28H32NO.C27H30NO.C26H30NO.C24H26NO.C22H22NO/c1-19-8-11-21(12-9-19)22-14-17-29(5)24(18-22)25-20(2)10-13-23-26(25)30-27(3,4)28(23)15-6-7-16-28;1-19-7-10-21(11-8-19)22-13-16-28(3)24(17-22)25-20(2)9-12-23-18-27(29-26(23)25)14-5-4-6-15-27;1-17-8-11-19(12-9-17)20-14-15-27(7)22(16-20)23-18(2)10-13-21-24(23)28-26(5,6)25(21,3)4;1-16-6-9-18(10-7-16)19-12-13-25(5)21(14-19)22-17(2)8-11-20-15-24(3,4)26-23(20)22;1-15-4-7-17(8-5-15)19-10-12-23(3)20(14-19)21-16(2)6-9-18-11-13-24-22(18)21/h8-14,17-18H,6-7,15-16H2,1-5H3;7-13,16-17H,4-6,14-15,18H2,1-3H3;8-16H,1-7H3;6-14H,15H2,1-5H3;4-10,12,14H,11,13H2,1-3H3/q5*+1
• InChIKey: WLLFLSFRSPSOLM-UHFFFAOYSA-N
• XLogP: 28.03
• TPSA: 65.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1816.55
LogP ≤ 5	28.03
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 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium?

The IUPAC name of 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium (CID 158045018) is 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium.

What is the SMILES notation for 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium?

The canonical SMILES for 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium is Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OC(C)(C)C4(C)C)c2)cc1.Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OC(C)(C)C4)c2)cc1.Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OC(C)(C)C43CCCC3)c2)cc1.Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OC3(CCCCC3)C4)c2)cc1.Cc1ccc(-c2cc[n+](C)c(-c3c(C)ccc4c3OCC4)c2)cc1.

What is the InChIKey of 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium?

The InChIKey is WLLFLSFRSPSOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32NO.C27H30NO.C26H30NO.C24H26NO.C22H22NO/c1-19-8-11-21(12-9-19)22-14-17-29(5)24(18-22)25-20(2)10-13-23-26(25)30-27(3,4)28(23)15-6-7-16-28;1-19-7-10-21(11-8-19)22-13-16-28(3)24(17-22)25-20(2)9-12-23-18-27(29-26(23)25)14-5-4-6-15-27;1-17-8-11-19(12-9-17)20-14-15-27(7)22(16-20)23-18(2)10-13-21-24(23)28-26(5,6)25(21,3)4;1-16-6-9-18(10-7-16)19-12-13-25(5)21(14-19)22-17(2)8-11-20-15-24(3,4)26-23(20)22;1-15-4-7-17(8-5-15)19-10-12-23(3)20(14-19)21-16(2)6-9-18-11-13-24-22(18)21/h8-14,17-18H,6-7,15-16H2,1-5H3;7-13,16-17H,4-6,14-15,18H2,1-3H3;8-16H,1-7H3;6-14H,15H2,1-5H3;4-10,12,14H,11,13H2,1-3H3/q5*+1.

What are the key properties of 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium?

1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium has a molecular weight of 1816.55 g/mol, XLogP of 28.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,3,3,6-pentamethyl-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)pyridin-1-ium;1-methyl-4-(4-methylphenyl)-2-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)pyridin-1-ium is sourced from PubChem (CID 158045018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).