1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide

C26H48I2N4 — CID 57403653

IUPAC1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C26H48N4.2HI/c1-27-21-23-29(25-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-30-24-22-28(2)26-30;;/h21-26H,3-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyFHPIVWIONXZNLT-UHFFFAOYSA-L
MW670.51 g/mol
LogP-0.11
Rot. Bonds19

About 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide

1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide (PubChem CID 57403653) has the molecular formula C26H48I2N4 and a molecular weight of 670.51 g/mol. Its IUPAC name is 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide
PubChem CID57403653
Molecular FormulaC26H48I2N4
Molecular Weight670.51 g/mol
Exact Mass670.20
IUPAC Name1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide
SMILESC[n+]1ccn(CCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C26H48N4.2HI/c1-27-21-23-29(25-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-30-24-22-28(2)26-30;;/h21-26H,3-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyFHPIVWIONXZNLT-UHFFFAOYSA-L
XLogP-0.11
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.51
LogP ≤ 5-0.11
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-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide?
The IUPAC name of 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide (CID 57403653) is 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide?
The canonical SMILES for 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide is C[n+]1ccn(CCCCCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.[I-].[I-].
What is the InChIKey of 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide?
The InChIKey is FHPIVWIONXZNLT-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H48N4.2HI/c1-27-21-23-29(25-27)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-30-24-22-28(2)26-30;;/h21-26H,3-20H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide?
1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide has a molecular weight of 670.51 g/mol, XLogP of -0.11, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[18-(3-methylimidazol-3-ium-1-yl)octadecyl]imidazol-1-ium diiodide is sourced from PubChem (CID 57403653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).