1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium

C20H36N4O2+2 — CID 91820734

IUPAC1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
SMILESCCCC[n+]1ccn(CCOCCOCCn2cc[n+](CCCC)c2)c1
InChIInChI=1S/C20H36N4O2/c1-3-5-7-21-9-11-23(19-21)13-15-25-17-18-26-16-14-24-12-10-22(20-24)8-6-4-2/h9-12,19-20H,3-8,13-18H2,1-2H3/q+2
InChIKeyDLDBVHUUTPIPKV-UHFFFAOYSA-N
MW364.53 g/mol
LogP2.20
Rot. Bonds15

About 1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium

1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium (PubChem CID 91820734) has the molecular formula C20H36N4O2+2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium.

Molecular Properties

Compound Name1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
PubChem CID91820734
Molecular FormulaC20H36N4O2+2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
SMILESCCCC[n+]1ccn(CCOCCOCCn2cc[n+](CCCC)c2)c1
InChIInChI=1S/C20H36N4O2/c1-3-5-7-21-9-11-23(19-21)13-15-25-17-18-26-16-14-24-12-10-22(20-24)8-6-4-2/h9-12,19-20H,3-8,13-18H2,1-2H3/q+2
InChIKeyDLDBVHUUTPIPKV-UHFFFAOYSA-N
XLogP2.20
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
CID 102407090
1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide
CID 169209876
1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1,3-bis(2-ethoxyethyl)imidazol-1-ium
CID 59112282
1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide
CID 87189348
4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile
CID 102138076
1-butyl-3-ethylimidazol-1-ium
CID 10313448
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium?
The IUPAC name of 1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium (CID 91820734) is 1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium.
What is the SMILES notation for 1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium?
The canonical SMILES for 1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium is CCCC[n+]1ccn(CCOCCOCCn2cc[n+](CCCC)c2)c1.
What is the InChIKey of 1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium?
The InChIKey is DLDBVHUUTPIPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2/c1-3-5-7-21-9-11-23(19-21)13-15-25-17-18-26-16-14-24-12-10-22(20-24)8-6-4-2/h9-12,19-20H,3-8,13-18H2,1-2H3/q+2.
What are the key properties of 1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium?
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium has a molecular weight of 364.53 g/mol, XLogP of 2.20, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium is sourced from PubChem (CID 91820734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).