1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide

C19H30I2N4 — CID 10940766

IUPAC1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide
SMILES[I-].[I-].c1c[n+](C[n+]2ccn(C3CCCCC3)c2)cn1C1CCCCC1
InChIInChI=1S/C19H30N4.2HI/c1-3-7-18(8-4-1)22-13-11-20(16-22)15-21-12-14-23(17-21)19-9-5-2-6-10-19;;/h11-14,16-19H,1-10,15H2;2*1H/q+2;;/p-2
InChIKeyAFPBAESJKBOLIX-UHFFFAOYSA-L
MW568.29 g/mol
LogP-2.61
Rot. Bonds4

About 1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide

1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide (PubChem CID 10940766) has the molecular formula C19H30I2N4 and a molecular weight of 568.29 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide
PubChem CID10940766
Molecular FormulaC19H30I2N4
Molecular Weight568.29 g/mol
Exact Mass568.06
IUPAC Name1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide
SMILES[I-].[I-].c1c[n+](C[n+]2ccn(C3CCCCC3)c2)cn1C1CCCCC1
InChIInChI=1S/C19H30N4.2HI/c1-3-7-18(8-4-1)22-13-11-20(16-22)15-21-12-14-23(17-21)19-9-5-2-6-10-19;;/h11-14,16-19H,1-10,15H2;2*1H/q+2;;/p-2
InChIKeyAFPBAESJKBOLIX-UHFFFAOYSA-L
XLogP-2.61
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.29
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide?
The IUPAC name of 1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide (CID 10940766) is 1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide.
What is the SMILES notation for 1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide?
The canonical SMILES for 1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide is [I-].[I-].c1c[n+](C[n+]2ccn(C3CCCCC3)c2)cn1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide?
The InChIKey is AFPBAESJKBOLIX-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H30N4.2HI/c1-3-7-18(8-4-1)22-13-11-20(16-22)15-21-12-14-23(17-21)19-9-5-2-6-10-19;;/h11-14,16-19H,1-10,15H2;2*1H/q+2;;/p-2.
What are the key properties of 1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide?
1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide has a molecular weight of 568.29 g/mol, XLogP of -2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3-cyclohexylimidazol-1-ium-1-yl)methyl]imidazol-3-ium diiodide is sourced from PubChem (CID 10940766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).