1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide

C18H32I2N4 — CID 46185650

IUPAC1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C18H32N4.2HI/c1-19-13-15-21(17-19)11-9-7-5-3-4-6-8-10-12-22-16-14-20(2)18-22;;/h13-18H,3-12H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOTNJTTCKVSPQKL-UHFFFAOYSA-L
MW558.29 g/mol
LogP-3.23
Rot. Bonds11

About 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide

1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide (PubChem CID 46185650) has the molecular formula C18H32I2N4 and a molecular weight of 558.29 g/mol. Its IUPAC name is 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
PubChem CID46185650
Molecular FormulaC18H32I2N4
Molecular Weight558.29 g/mol
Exact Mass558.07
IUPAC Name1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C18H32N4.2HI/c1-19-13-15-21(17-19)11-9-7-5-3-4-6-8-10-12-22-16-14-20(2)18-22;;/h13-18H,3-12H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOTNJTTCKVSPQKL-UHFFFAOYSA-L
XLogP-3.23
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.29
LogP ≤ 5-3.23
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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Related Compounds

1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol bromide
CID 89440074
1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102441081
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium
CID 87433664
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride
CID 87705580

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide?
The IUPAC name of 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide (CID 46185650) is 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide?
The canonical SMILES for 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide is C[n+]1ccn(CCCCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-].
What is the InChIKey of 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide?
The InChIKey is OTNJTTCKVSPQKL-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H32N4.2HI/c1-19-13-15-21(17-19)11-9-7-5-3-4-6-8-10-12-22-16-14-20(2)18-22;;/h13-18H,3-12H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide?
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide has a molecular weight of 558.29 g/mol, XLogP of -3.23, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide is sourced from PubChem (CID 46185650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).