1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide

C17H33IN2O6 — CID 87189348

IUPAC1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide
SMILESCOCCOCCOCCn1cc[n+](CCOCCOCCOC)c1.[I-]
InChIInChI=1S/C17H33N2O6.HI/c1-20-9-11-24-15-13-22-7-5-18-3-4-19(17-18)6-8-23-14-16-25-12-10-21-2;/h3-4,17H,5-16H2,1-2H3;1H/q+1;/p-1
InChIKeyXYRHLUUGTNNSDF-UHFFFAOYSA-M
MW488.36 g/mol
LogP-2.86
Rot. Bonds18

About 1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide

1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide (PubChem CID 87189348) has the molecular formula C17H33IN2O6 and a molecular weight of 488.36 g/mol. Its IUPAC name is 1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide.

Molecular Properties

Compound Name1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide
PubChem CID87189348
Molecular FormulaC17H33IN2O6
Molecular Weight488.36 g/mol
Exact Mass488.14
IUPAC Name1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide
SMILESCOCCOCCOCCn1cc[n+](CCOCCOCCOC)c1.[I-]
InChIInChI=1S/C17H33N2O6.HI/c1-20-9-11-24-15-13-22-7-5-18-3-4-19(17-18)6-8-23-14-16-25-12-10-21-2;/h3-4,17H,5-16H2,1-2H3;1H/q+1;/p-1
InChIKeyXYRHLUUGTNNSDF-UHFFFAOYSA-M
XLogP-2.86
TPSA64.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 5-2.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate
CID 166450120
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
1,3-bis(2-ethoxyethyl)imidazol-1-ium
CID 59112282
1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
CID 102407090
4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile
CID 102138076
1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate
CID 170168110
1,3-bis(2-propan-2-yloxyethyl)imidazol-1-ium
CID 170169198
1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate
CID 169209881
1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide
CID 169209876
1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-[2-[2-[2-[2-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 102468051
2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile
CID 150687297

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide?
The IUPAC name of 1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide (CID 87189348) is 1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide.
What is the SMILES notation for 1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide?
The canonical SMILES for 1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide is COCCOCCOCCn1cc[n+](CCOCCOCCOC)c1.[I-].
What is the InChIKey of 1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide?
The InChIKey is XYRHLUUGTNNSDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33N2O6.HI/c1-20-9-11-24-15-13-22-7-5-18-3-4-19(17-18)6-8-23-14-16-25-12-10-21-2;/h3-4,17H,5-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide?
1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide has a molecular weight of 488.36 g/mol, XLogP of -2.86, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide is sourced from PubChem (CID 87189348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).