1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium

C113H94N10O5+4 — CID 158620552

About 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium

1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium (PubChem CID 158620552) has the molecular formula C113H94N10O5+4 and a molecular weight of 1672.06 g/mol. Its IUPAC name is 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium.

Molecular Properties

• Compound Name: 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium
• PubChem CID: 158620552
• Molecular Formula: C113H94N10O5+4
• Molecular Weight: 1672.06 g/mol
• Exact Mass: 1670.74
• IUPAC Name: 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium
• SMILES: Cc1c(-c2cccc[n+]2C)c2oc3ccccc3c2c2ncccc12.Cc1c(-c2n(C)c3ccccc3[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1c(-c2n(C)cc[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1c(N2C=CN(C)[C@@H]2C)c2oc3ccccc3c2c2ccccc12.Cc1cccn1-c1c2oc3ccccc3c2c2ccccc2[n+]1C
• InChI: InChI=1S/C26H21N2O.C22H19N2O.C22H20N2O.C22H17N2O.C21H17N2O/c1-16-17-10-4-5-11-18(17)24-19-12-6-9-15-22(19)29-25(24)23(16)26-27(2)20-13-7-8-14-21(20)28(26)3;1-14-15-8-4-5-9-16(15)20-17-10-6-7-11-18(17)25-21(20)19(14)22-23(2)12-13-24(22)3;1-14-16-8-4-5-9-17(16)20-18-10-6-7-11-19(18)25-22(20)21(14)24-13-12-23(3)15(24)2;1-14-15-9-7-12-23-21(15)20-16-8-3-4-11-18(16)25-22(20)19(14)17-10-5-6-13-24(17)2;1-14-8-7-13-23(14)21-20-19(16-10-4-6-12-18(16)24-20)15-9-3-5-11-17(15)22(21)2/h4-15H,1-3H3;4-13H,1-3H3;4-13,15H,1-3H3;3-13H,1-2H3;3-13H,1-2H3/q2*+1;;2*+1/t;;15-;;/m..0../s1
• InChIKey: PZLULVHDHFJSRZ-NTXYNSTHSA-N
• XLogP: 26.12
• TPSA: 115.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.06
LogP ≤ 5	26.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium?

The IUPAC name of 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium (CID 158620552) is 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium.

What is the SMILES notation for 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium?

The canonical SMILES for 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium is Cc1c(-c2cccc[n+]2C)c2oc3ccccc3c2c2ncccc12.Cc1c(-c2n(C)c3ccccc3[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1c(-c2n(C)cc[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1c(N2C=CN(C)[C@@H]2C)c2oc3ccccc3c2c2ccccc12.Cc1cccn1-c1c2oc3ccccc3c2c2ccccc2[n+]1C.

What is the InChIKey of 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium?

The InChIKey is PZLULVHDHFJSRZ-NTXYNSTHSA-N. The full InChI is InChI=1S/C26H21N2O.C22H19N2O.C22H20N2O.C22H17N2O.C21H17N2O/c1-16-17-10-4-5-11-18(17)24-19-12-6-9-15-22(19)29-25(24)23(16)26-27(2)20-13-7-8-14-21(20)28(26)3;1-14-15-8-4-5-9-16(15)20-17-10-6-7-11-18(17)25-21(20)19(14)22-23(2)12-13-24(22)3;1-14-16-8-4-5-9-17(16)20-18-10-6-7-11-19(18)25-22(20)21(14)24-13-12-23(3)15(24)2;1-14-15-9-7-12-23-21(15)20-16-8-3-4-11-18(16)25-22(20)19(14)17-10-5-6-13-24(17)2;1-14-8-7-13-23(14)21-20-19(16-10-4-6-12-18(16)24-20)15-9-3-5-11-17(15)22(21)2/h4-15H,1-3H3;4-13H,1-3H3;4-13,15H,1-3H3;3-13H,1-2H3;3-13H,1-2H3/q2*+1;;2*+1/t;;15-;;/m..0../s1.

What are the key properties of 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium?

1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium has a molecular weight of 1672.06 g/mol, XLogP of 26.12, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-2H-imidazole;1,3-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)imidazol-1-ium;5-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline;5-methyl-6-(2-methylpyrrol-1-yl)-[1]benzofuro[2,3-c]quinolin-5-ium is sourced from PubChem (CID 158620552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).