1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium

C23H39N6+3 — CID 102441081

IUPAC1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCn2cc[n+](CCCCCCn3cc[n+](C)c3)c2)c1
InChIInChI=1S/C23H39N6/c1-24-15-17-26(21-24)11-7-3-5-9-13-28-19-20-29(23-28)14-10-6-4-8-12-27-18-16-25(2)22-27/h15-23H,3-14H2,1-2H3/q+3
InChIKeyMELUEQQZHKLKOF-UHFFFAOYSA-N
MW399.61 g/mol
LogP2.55
Rot. Bonds14

About 1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium

1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium (PubChem CID 102441081) has the molecular formula C23H39N6+3 and a molecular weight of 399.61 g/mol. Its IUPAC name is 1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
PubChem CID102441081
Molecular FormulaC23H39N6+3
Molecular Weight399.61 g/mol
Exact Mass399.32
IUPAC Name1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCn2cc[n+](CCCCCCn3cc[n+](C)c3)c2)c1
InChIInChI=1S/C23H39N6/c1-24-15-17-26(21-24)11-7-3-5-9-13-28-19-20-29(23-28)14-10-6-4-8-12-27-18-16-25(2)22-27/h15-23H,3-14H2,1-2H3/q+3
InChIKeyMELUEQQZHKLKOF-UHFFFAOYSA-N
XLogP2.55
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.61
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[3-(3-methylimidazol-3-ium-1-yl)propyl]imidazol-1-ium
CID 132509484
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium bromide
CID 141246153

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The IUPAC name of 1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium (CID 102441081) is 1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium.
What is the SMILES notation for 1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The canonical SMILES for 1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium is C[n+]1ccn(CCCCCCn2cc[n+](CCCCCCn3cc[n+](C)c3)c2)c1.
What is the InChIKey of 1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
The InChIKey is MELUEQQZHKLKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N6/c1-24-15-17-26(21-24)11-7-3-5-9-13-28-19-20-29(23-28)14-10-6-4-8-12-27-18-16-25(2)22-27/h15-23H,3-14H2,1-2H3/q+3.
What are the key properties of 1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium?
1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium has a molecular weight of 399.61 g/mol, XLogP of 2.55, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium is sourced from PubChem (CID 102441081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).