1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide

C14H24I2N4 — CID 12036657

IUPAC1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C14H24N4.2HI/c1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18;;/h9-14H,3-8H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyCLRMIBAYEKTNPT-UHFFFAOYSA-L
MW502.18 g/mol
LogP-4.79
Rot. Bonds7

About 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide

1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide (PubChem CID 12036657) has the molecular formula C14H24I2N4 and a molecular weight of 502.18 g/mol. Its IUPAC name is 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide
PubChem CID12036657
Molecular FormulaC14H24I2N4
Molecular Weight502.18 g/mol
Exact Mass502.01
IUPAC Name1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C14H24N4.2HI/c1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18;;/h9-14H,3-8H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyCLRMIBAYEKTNPT-UHFFFAOYSA-L
XLogP-4.79
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.18
LogP ≤ 5-4.79
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-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide?
The IUPAC name of 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide (CID 12036657) is 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide?
The canonical SMILES for 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide is C[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1.[I-].[I-].
What is the InChIKey of 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide?
The InChIKey is CLRMIBAYEKTNPT-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H24N4.2HI/c1-15-9-11-17(13-15)7-5-3-4-6-8-18-12-10-16(2)14-18;;/h9-14H,3-8H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide?
1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide has a molecular weight of 502.18 g/mol, XLogP of -4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium diiodide is sourced from PubChem (CID 12036657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).