1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium

C97H109N16+7 — CID 158569804

About 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium

1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium (PubChem CID 158569804) has the molecular formula C97H109N16+7 and a molecular weight of 1499.05 g/mol. Its IUPAC name is 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium.

Molecular Properties

• Compound Name: 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium
• PubChem CID: 158569804
• Molecular Formula: C97H109N16+7
• Molecular Weight: 1499.05 g/mol
• Exact Mass: 1497.90
• IUPAC Name: 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium
• SMILES: CCc1ccccc1C[n+]1c[n+]([CH-]C/C=C\CC[n+]2ccn(CC)c2)c[cH-]1.CCn1cc[n+](Cc2ccccc2Cn2cc[n+](Cc3ccc(C[n+]4ccn(Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)c1.Cc1ccc(Cn2cc[n+](Cc3ccc(Cn4cc[n+](Cc5ccccc5)c4)cc3)c2)cc1
• InChI: InChI=1S/C45H48N8.C29H30N4.C23H31N4/c1-2-46-20-21-52(35-46)33-44-10-6-7-11-45(44)34-53-27-26-51(38-53)32-43-18-16-42(17-19-43)31-50-25-24-49(37-50)30-41-14-12-40(13-15-41)29-48-23-22-47(36-48)28-39-8-4-3-5-9-39;1-25-7-9-27(10-8-25)20-31-17-18-33(24-31)22-29-13-11-28(12-14-29)21-32-16-15-30(23-32)19-26-5-3-2-4-6-26;1-3-22-11-7-8-12-23(22)19-27-18-17-26(21-27)14-10-6-5-9-13-25-16-15-24(4-2)20-25/h3-27,35-38H,2,28-34H2,1H3;2-18,23-24H,19-22H2,1H3;5-8,11-12,14-18,20-21H,3-4,9-10,13,19H2,1-2H3/q+4;+2;+1/b;;6-5-
• InChIKey: HJMXGDFTVSJTMW-FZHJGTBJSA-N
• XLogP: 12.51
• TPSA: 69.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1499.05
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium?

The IUPAC name of 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium (CID 158569804) is 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium.

What is the SMILES notation for 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium?

The canonical SMILES for 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium is CCc1ccccc1C[n+]1c[n+]([CH-]C/C=C\CC[n+]2ccn(CC)c2)c[cH-]1.CCn1cc[n+](Cc2ccccc2Cn2cc[n+](Cc3ccc(C[n+]4ccn(Cc5ccc(Cn6cc[n+](Cc7ccccc7)c6)cc5)c4)cc3)c2)c1.Cc1ccc(Cn2cc[n+](Cc3ccc(Cn4cc[n+](Cc5ccccc5)c4)cc3)c2)cc1.

What is the InChIKey of 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium?

The InChIKey is HJMXGDFTVSJTMW-FZHJGTBJSA-N. The full InChI is InChI=1S/C45H48N8.C29H30N4.C23H31N4/c1-2-46-20-21-52(35-46)33-44-10-6-7-11-45(44)34-53-27-26-51(38-53)32-43-18-16-42(17-19-43)31-50-25-24-49(37-50)30-41-14-12-40(13-15-41)29-48-23-22-47(36-48)28-39-8-4-3-5-9-39;1-25-7-9-27(10-8-25)20-31-17-18-33(24-31)22-29-13-11-28(12-14-29)21-32-16-15-30(23-32)19-26-5-3-2-4-6-26;1-3-22-11-7-8-12-23(22)19-27-18-17-26(21-27)14-10-6-5-9-13-25-16-15-24(4-2)20-25/h3-27,35-38H,2,28-34H2,1H3;2-18,23-24H,19-22H2,1H3;5-8,11-12,14-18,20-21H,3-4,9-10,13,19H2,1-2H3/q+4;+2;+1/b;;6-5-.

What are the key properties of 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium?

1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium has a molecular weight of 1499.05 g/mol, XLogP of 12.51, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium;1-benzyl-3-[[4-[[3-[(4-methylphenyl)methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-1-ium;1-ethyl-3-[(Z)-6-[3-[(2-ethylphenyl)methyl]-4H-imidazole-1,3-diium-4-id-1-yl]hex-3-enyl]imidazol-3-ium is sourced from PubChem (CID 158569804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).