bis(1,3-didodecylimidazol-1-ium) diiodide

C54H106I2N4 — CID 139144498

IUPACbis(1,3-didodecylimidazol-1-ium) diiodide
SMILESCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1.CCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1.[I-].[I-]
InChIInChI=1S/2C27H53N2.2HI/c2*1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2;;/h2*25-27H,3-24H2,1-2H3;2*1H/q2*+1;;/p-2
InChIKeyCSDBWDLALKGLDA-UHFFFAOYSA-L
MW1065.28 g/mol
LogP11.24
Rot. Bonds44

About bis(1,3-didodecylimidazol-1-ium) diiodide

bis(1,3-didodecylimidazol-1-ium) diiodide (PubChem CID 139144498) has the molecular formula C54H106I2N4 and a molecular weight of 1065.28 g/mol. Its IUPAC name is bis(1,3-didodecylimidazol-1-ium) diiodide.

Molecular Properties

Compound Namebis(1,3-didodecylimidazol-1-ium) diiodide
PubChem CID139144498
Molecular FormulaC54H106I2N4
Molecular Weight1065.28 g/mol
Exact Mass1064.65
IUPAC Namebis(1,3-didodecylimidazol-1-ium) diiodide
SMILESCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1.CCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1.[I-].[I-]
InChIInChI=1S/2C27H53N2.2HI/c2*1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2;;/h2*25-27H,3-24H2,1-2H3;2*1H/q2*+1;;/p-2
InChIKeyCSDBWDLALKGLDA-UHFFFAOYSA-L
XLogP11.24
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.28
LogP ≤ 511.24
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-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850

Frequently Asked Questions

What is the IUPAC name of bis(1,3-didodecylimidazol-1-ium) diiodide?
The IUPAC name of bis(1,3-didodecylimidazol-1-ium) diiodide (CID 139144498) is bis(1,3-didodecylimidazol-1-ium) diiodide.
What is the SMILES notation for bis(1,3-didodecylimidazol-1-ium) diiodide?
The canonical SMILES for bis(1,3-didodecylimidazol-1-ium) diiodide is CCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1.CCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCC)c1.[I-].[I-].
What is the InChIKey of bis(1,3-didodecylimidazol-1-ium) diiodide?
The InChIKey is CSDBWDLALKGLDA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H53N2.2HI/c2*1-3-5-7-9-11-13-15-17-19-21-23-28-25-26-29(27-28)24-22-20-18-16-14-12-10-8-6-4-2;;/h2*25-27H,3-24H2,1-2H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(1,3-didodecylimidazol-1-ium) diiodide?
bis(1,3-didodecylimidazol-1-ium) diiodide has a molecular weight of 1065.28 g/mol, XLogP of 11.24, 44 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-didodecylimidazol-1-ium) diiodide is sourced from PubChem (CID 139144498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).