2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine

C17H31F2I3N2O2 — CID 139932712

IUPAC2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine
SMILESCCC(OC)C(CC)N1C(I)C(I)(I)N(C(CC)C(CC)OC)C1(F)F
InChIInChI=1S/C17H31F2I3N2O2/c1-7-11(13(9-3)25-5)23-15(20)16(21,22)24(17(23,18)19)12(8-2)14(10-4)26-6/h11-15H,7-10H2,1-6H3
InChIKeyKFBLLNPTFFZOIS-UHFFFAOYSA-N
MW714.15 g/mol
LogP5.85
Rot. Bonds10

About 2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine

2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine (PubChem CID 139932712) has the molecular formula C17H31F2I3N2O2 and a molecular weight of 714.15 g/mol. Its IUPAC name is 2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine.

Molecular Properties

Compound Name2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine
PubChem CID139932712
Molecular FormulaC17H31F2I3N2O2
Molecular Weight714.15 g/mol
Exact Mass713.95
IUPAC Name2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine
SMILESCCC(OC)C(CC)N1C(I)C(I)(I)N(C(CC)C(CC)OC)C1(F)F
InChIInChI=1S/C17H31F2I3N2O2/c1-7-11(13(9-3)25-5)23-15(20)16(21,22)24(17(23,18)19)12(8-2)14(10-4)26-6/h11-15H,7-10H2,1-6H3
InChIKeyKFBLLNPTFFZOIS-UHFFFAOYSA-N
XLogP5.85
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.15
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine?
The IUPAC name of 2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine (CID 139932712) is 2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine.
What is the SMILES notation for 2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine?
The canonical SMILES for 2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine is CCC(OC)C(CC)N1C(I)C(I)(I)N(C(CC)C(CC)OC)C1(F)F.
What is the InChIKey of 2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine?
The InChIKey is KFBLLNPTFFZOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F2I3N2O2/c1-7-11(13(9-3)25-5)23-15(20)16(21,22)24(17(23,18)19)12(8-2)14(10-4)26-6/h11-15H,7-10H2,1-6H3.
What are the key properties of 2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine?
2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine has a molecular weight of 714.15 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,4,5-triiodo-1,3-bis(4-methoxyhexan-3-yl)imidazolidine is sourced from PubChem (CID 139932712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).