1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide

C16H28I2N4 — CID 11191788

IUPAC1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C16H28N4.2HI/c1-17-11-13-19(15-17)9-7-5-3-4-6-8-10-20-14-12-18(2)16-20;;/h11-16H,3-10H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyFFTFZMIYANCLJT-UHFFFAOYSA-L
MW530.24 g/mol
LogP-4.01
Rot. Bonds9

About 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide

1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide (PubChem CID 11191788) has the molecular formula C16H28I2N4 and a molecular weight of 530.24 g/mol. Its IUPAC name is 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide
PubChem CID11191788
Molecular FormulaC16H28I2N4
Molecular Weight530.24 g/mol
Exact Mass530.04
IUPAC Name1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C16H28N4.2HI/c1-17-11-13-19(15-17)9-7-5-3-4-6-8-10-20-14-12-18(2)16-20;;/h11-16H,3-10H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyFFTFZMIYANCLJT-UHFFFAOYSA-L
XLogP-4.01
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.24
LogP ≤ 5-4.01
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'}

Analyze 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide?
The IUPAC name of 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide (CID 11191788) is 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide?
The canonical SMILES for 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide is C[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-].
What is the InChIKey of 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide?
The InChIKey is FFTFZMIYANCLJT-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H28N4.2HI/c1-17-11-13-19(15-17)9-7-5-3-4-6-8-10-20-14-12-18(2)16-20;;/h11-16H,3-10H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide?
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide has a molecular weight of 530.24 g/mol, XLogP of -4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium diiodide is sourced from PubChem (CID 11191788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).