1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide

C17H30I2N4 — CID 87273225

IUPAC1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide
SMILESCCCCn1cc[n+](CC(C)n2cc[n+](CCCC)c2)c1.[I-].[I-]
InChIInChI=1S/C17H30N4.2HI/c1-4-6-8-18-10-11-20(15-18)14-17(3)21-13-12-19(16-21)9-7-5-2;;/h10-13,15-17H,4-9,14H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyDUSFFHAYPSJXDS-UHFFFAOYSA-L
MW544.26 g/mol
LogP-3.27
Rot. Bonds9

About 1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide

1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide (PubChem CID 87273225) has the molecular formula C17H30I2N4 and a molecular weight of 544.26 g/mol. Its IUPAC name is 1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide.

Molecular Properties

Compound Name1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide
PubChem CID87273225
Molecular FormulaC17H30I2N4
Molecular Weight544.26 g/mol
Exact Mass544.06
IUPAC Name1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide
SMILESCCCCn1cc[n+](CC(C)n2cc[n+](CCCC)c2)c1.[I-].[I-]
InChIInChI=1S/C17H30N4.2HI/c1-4-6-8-18-10-11-20(15-18)14-17(3)21-13-12-19(16-21)9-7-5-2;;/h10-13,15-17H,4-9,14H2,1-3H3;2*1H/q+2;;/p-2
InChIKeyDUSFFHAYPSJXDS-UHFFFAOYSA-L
XLogP-3.27
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.26
LogP ≤ 5-3.27
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'}

Analyze 1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide with MolForge

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Related Compounds

1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
bis(1,3-didodecylimidazol-1-ium) diiodide
CID 139144498
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide?
The IUPAC name of 1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide (CID 87273225) is 1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide.
What is the SMILES notation for 1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide?
The canonical SMILES for 1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide is CCCCn1cc[n+](CC(C)n2cc[n+](CCCC)c2)c1.[I-].[I-].
What is the InChIKey of 1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide?
The InChIKey is DUSFFHAYPSJXDS-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H30N4.2HI/c1-4-6-8-18-10-11-20(15-18)14-17(3)21-13-12-19(16-21)9-7-5-2;;/h10-13,15-17H,4-9,14H2,1-3H3;2*1H/q+2;;/p-2.
What are the key properties of 1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide?
1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide has a molecular weight of 544.26 g/mol, XLogP of -3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide is sourced from PubChem (CID 87273225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).