1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium

C21H37N2O2+ — CID 170168208

IUPAC1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium
SMILESC=CCOCCCCCCn1cc[n+](CCCCCCOCC=C)c1
InChIInChI=1S/C21H37N2O2/c1-3-17-24-19-11-7-5-9-13-22-15-16-23(21-22)14-10-6-8-12-20-25-18-4-2/h3-4,15-16,21H,1-2,5-14,17-20H2/q+1
InChIKeyWEYFJVGLBWJSLM-UHFFFAOYSA-N
MW349.54 g/mol
LogP4.30
Rot. Bonds18

About 1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium

1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium (PubChem CID 170168208) has the molecular formula C21H37N2O2+ and a molecular weight of 349.54 g/mol. Its IUPAC name is 1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium
PubChem CID170168208
Molecular FormulaC21H37N2O2+
Molecular Weight349.54 g/mol
Exact Mass349.28
IUPAC Name1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium
SMILESC=CCOCCCCCCn1cc[n+](CCCCCCOCC=C)c1
InChIInChI=1S/C21H37N2O2/c1-3-17-24-19-11-7-5-9-13-22-15-16-23(21-22)14-10-6-8-12-20-25-18-4-2/h3-4,15-16,21H,1-2,5-14,17-20H2/q+1
InChIKeyWEYFJVGLBWJSLM-UHFFFAOYSA-N
XLogP4.30
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium?
The IUPAC name of 1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium (CID 170168208) is 1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium is C=CCOCCCCCCn1cc[n+](CCCCCCOCC=C)c1.
What is the InChIKey of 1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium?
The InChIKey is WEYFJVGLBWJSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N2O2/c1-3-17-24-19-11-7-5-9-13-22-15-16-23(21-22)14-10-6-8-12-20-25-18-4-2/h3-4,15-16,21H,1-2,5-14,17-20H2/q+1.
What are the key properties of 1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium?
1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium has a molecular weight of 349.54 g/mol, XLogP of 4.30, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6-prop-2-enoxyhexyl)imidazol-1-ium is sourced from PubChem (CID 170168208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).