1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide

C24H44I2N4 — CID 46186430

IUPAC1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide
SMILESCCC[n+]1ccn(CCCCCCCCCCCCn2cc[n+](CCC)c2)c1.[I-].[I-]
InChIInChI=1S/C24H44N4.2HI/c1-3-15-25-19-21-27(23-25)17-13-11-9-7-5-6-8-10-12-14-18-28-22-20-26(24-28)16-4-2;;/h19-24H,3-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyQUTZJPLGLOIFQZ-UHFFFAOYSA-L
MW642.45 g/mol
LogP-0.71
Rot. Bonds17

About 1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide

1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide (PubChem CID 46186430) has the molecular formula C24H44I2N4 and a molecular weight of 642.45 g/mol. Its IUPAC name is 1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide
PubChem CID46186430
Molecular FormulaC24H44I2N4
Molecular Weight642.45 g/mol
Exact Mass642.17
IUPAC Name1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide
SMILESCCC[n+]1ccn(CCCCCCCCCCCCn2cc[n+](CCC)c2)c1.[I-].[I-]
InChIInChI=1S/C24H44N4.2HI/c1-3-15-25-19-21-27(23-25)17-13-11-9-7-5-6-8-10-12-14-18-28-22-20-26(24-28)16-4-2;;/h19-24H,3-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyQUTZJPLGLOIFQZ-UHFFFAOYSA-L
XLogP-0.71
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.45
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide?
The IUPAC name of 1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide (CID 46186430) is 1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide?
The canonical SMILES for 1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide is CCC[n+]1ccn(CCCCCCCCCCCCn2cc[n+](CCC)c2)c1.[I-].[I-].
What is the InChIKey of 1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide?
The InChIKey is QUTZJPLGLOIFQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H44N4.2HI/c1-3-15-25-19-21-27(23-25)17-13-11-9-7-5-6-8-10-12-14-18-28-22-20-26(24-28)16-4-2;;/h19-24H,3-18H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide?
1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide has a molecular weight of 642.45 g/mol, XLogP of -0.71, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[12-(3-propylimidazol-3-ium-1-yl)dodecyl]imidazol-1-ium diiodide is sourced from PubChem (CID 46186430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).