1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium

C39H66N12O4+6 — CID 159852386

About 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium

1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium (PubChem CID 159852386) has the molecular formula C39H66N12O4+6 and a molecular weight of 767.04 g/mol. Its IUPAC name is 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium.

Molecular Properties

• Compound Name: 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
• PubChem CID: 159852386
• Molecular Formula: C39H66N12O4+6
• Molecular Weight: 767.04 g/mol
• Exact Mass: 766.53
• IUPAC Name: 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
• SMILES: CCn1cc[n+](CCOCCn2cc[n+](CO)c2)c1.C[n+]1ccn(CCOCCn2cc[n+](C)c2)c1.Cc1n(CCOCCn2cc[n+](C)c2C)cc[n+]1C
• InChI: InChI=1S/C14H24N4O.C13H22N4O2.C12H20N4O/c1-13-15(3)5-7-17(13)9-11-19-12-10-18-8-6-16(4)14(18)2;1-2-14-3-4-15(11-14)7-9-19-10-8-16-5-6-17(12-16)13-18;1-13-3-5-15(11-13)7-9-17-10-8-16-6-4-14(2)12-16/h5-8H,9-12H2,1-4H3;3-6,11-12,18H,2,7-10,13H2,1H3;3-6,11-12H,7-10H2,1-2H3/q3*+2
• InChIKey: HGINHJAKMXIIHG-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.04
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium?

The IUPAC name of 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium (CID 159852386) is 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium.

What is the SMILES notation for 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium?

The canonical SMILES for 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium is CCn1cc[n+](CCOCCn2cc[n+](CO)c2)c1.C[n+]1ccn(CCOCCn2cc[n+](C)c2)c1.Cc1n(CCOCCn2cc[n+](C)c2C)cc[n+]1C.

What is the InChIKey of 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium?

The InChIKey is HGINHJAKMXIIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O.C13H22N4O2.C12H20N4O/c1-13-15(3)5-7-17(13)9-11-19-12-10-18-8-6-16(4)14(18)2;1-2-14-3-4-15(11-14)7-9-19-10-8-16-5-6-17(12-16)13-18;1-13-3-5-15(11-13)7-9-17-10-8-16-6-4-14(2)12-16/h5-8H,9-12H2,1-4H3;3-6,11-12,18H,2,7-10,13H2,1H3;3-6,11-12H,7-10H2,1-2H3/q3*+2.

What are the key properties of 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium?

1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium has a molecular weight of 767.04 g/mol, XLogP of -0.52, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethyl]-2,3-dimethylimidazol-3-ium;[3-[2-[2-(3-ethylimidazol-1-ium-1-yl)ethoxy]ethyl]imidazol-1-ium-1-yl]methanol;1-methyl-3-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium is sourced from PubChem (CID 159852386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).