bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium

C107H98N4O4+4 — CID 160814625

About bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium

bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium (PubChem CID 160814625) has the molecular formula C107H98N4O4+4 and a molecular weight of 1503.98 g/mol. Its IUPAC name is bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium.

Molecular Properties

• Compound Name: bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium
• PubChem CID: 160814625
• Molecular Formula: C107H98N4O4+4
• Molecular Weight: 1503.98 g/mol
• Exact Mass: 1502.76
• IUPAC Name: bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium
• SMILES: CCc1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1.Cc1c(-c2ccc(C(C)C)c[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1c(-c2ccc(C3CCCC3)c[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1c(-c2ccc(C3CCCC3)c[n+]2C)c2oc3ccccc3c2c2ccccc12
• InChI: InChI=1S/2C28H26NO.C26H24NO.C25H22NO/c2*1-18-21-11-5-6-12-22(21)27-23-13-7-8-14-25(23)30-28(27)26(18)24-16-15-20(17-29(24)2)19-9-3-4-10-19;1-16(2)18-13-14-22(27(4)15-18)24-17(3)19-9-5-6-10-20(19)25-21-11-7-8-12-23(21)28-26(24)25;1-4-17-13-14-21(26(3)15-17)23-16(2)18-9-5-6-10-19(18)24-20-11-7-8-12-22(20)27-25(23)24/h2*5-8,11-17,19H,3-4,9-10H2,1-2H3;5-16H,1-4H3;5-15H,4H2,1-3H3/q4*+1
• InChIKey: MXSQPZHYDMGCEW-UHFFFAOYSA-N
• XLogP: 27.16
• TPSA: 68.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1503.98
LogP ≤ 5	27.16
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 bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium?

The IUPAC name of bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium (CID 160814625) is bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium.

What is the SMILES notation for bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium?

The canonical SMILES for bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium is CCc1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)c1.Cc1c(-c2ccc(C(C)C)c[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1c(-c2ccc(C3CCCC3)c[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1c(-c2ccc(C3CCCC3)c[n+]2C)c2oc3ccccc3c2c2ccccc12.

What is the InChIKey of bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium?

The InChIKey is MXSQPZHYDMGCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H26NO.C26H24NO.C25H22NO/c2*1-18-21-11-5-6-12-22(21)27-23-13-7-8-14-25(23)30-28(27)26(18)24-16-15-20(17-29(24)2)19-9-3-4-10-19;1-16(2)18-13-14-22(27(4)15-18)24-17(3)19-9-5-6-10-20(19)25-21-11-7-8-12-23(21)28-26(24)25;1-4-17-13-14-21(26(3)15-17)23-16(2)18-9-5-6-10-19(18)24-20-11-7-8-12-22(20)27-25(23)24/h2*5-8,11-17,19H,3-4,9-10H2,1-2H3;5-16H,1-4H3;5-15H,4H2,1-3H3/q4*+1.

What are the key properties of bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium?

bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium has a molecular weight of 1503.98 g/mol, XLogP of 27.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-cyclopentyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium);5-ethyl-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium;1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 160814625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).