1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide

C20H28I2N4O2 — CID 46186432

IUPAC1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCOc2ccc(OCCCn3cc[n+](C)c3)cc2)c1.[I-].[I-]
InChIInChI=1S/C20H28N4O2.2HI/c1-21-11-13-23(17-21)9-3-15-25-19-5-7-20(8-6-19)26-16-4-10-24-14-12-22(2)18-24;;/h5-8,11-14,17-18H,3-4,9-10,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYMLSVZSEYVFODK-UHFFFAOYSA-L
MW610.28 g/mol
LogP-4.12
Rot. Bonds10

About 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide

1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide (PubChem CID 46186432) has the molecular formula C20H28I2N4O2 and a molecular weight of 610.28 g/mol. Its IUPAC name is 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide
PubChem CID46186432
Molecular FormulaC20H28I2N4O2
Molecular Weight610.28 g/mol
Exact Mass610.03
IUPAC Name1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCOc2ccc(OCCCn3cc[n+](C)c3)cc2)c1.[I-].[I-]
InChIInChI=1S/C20H28N4O2.2HI/c1-21-11-13-23(17-21)9-3-15-25-19-5-7-20(8-6-19)26-16-4-10-24-14-12-22(2)18-24;;/h5-8,11-14,17-18H,3-4,9-10,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYMLSVZSEYVFODK-UHFFFAOYSA-L
XLogP-4.12
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.28
LogP ≤ 5-4.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1H-Imidazole, 1-(2-phenoxyethyl)-
CID 13569172
1-[2-(4-methoxyphenoxy)ethyl]-1H-imidazole
CID 868397
1-[2-(2-methoxyphenoxy)ethyl]-1H-imidazole
CID 868517
1-[3-(4-fluorophenoxy)propyl]-1H-imidazole
CID 2843814
1-[3-(4-methylphenoxy)propyl]-1H-imidazole
CID 2841348
1-[3-(2-fluorophenoxy)propyl]-1H-imidazole
CID 2843524
1-[3-(4-methoxyphenoxy)propyl]-1H-imidazole
CID 24761416
1-[4-(4-Iodophenoxy)butyl]-1H-imidazole
CID 2843440
Ethyl 4-[2-(1-imidazolyl)ethoxy]phenoxyacetate
CID 13569180
1-(3-Phenoxypropyl)-1H-imidazole
CID 2841183
1-[3-(3-methylphenoxy)propyl]-1H-imidazole
CID 2841257
1-[2-(4-ethoxyphenoxy)ethyl]-1H-imidazole
CID 803901

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide?
The IUPAC name of 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide (CID 46186432) is 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide?
The canonical SMILES for 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide is C[n+]1ccn(CCCOc2ccc(OCCCn3cc[n+](C)c3)cc2)c1.[I-].[I-].
What is the InChIKey of 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide?
The InChIKey is YMLSVZSEYVFODK-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H28N4O2.2HI/c1-21-11-13-23(17-21)9-3-15-25-19-5-7-20(8-6-19)26-16-4-10-24-14-12-22(2)18-24;;/h5-8,11-14,17-18H,3-4,9-10,15-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide?
1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide has a molecular weight of 610.28 g/mol, XLogP of -4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]imidazol-1-ium diiodide is sourced from PubChem (CID 46186432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).