bis(5-octadecylfuran-2-yl)iodanium

C44H78IO2+ — CID 139729189

IUPACbis(5-octadecylfuran-2-yl)iodanium
SMILESCCCCCCCCCCCCCCCCCCc1ccc([I+]c2ccc(CCCCCCCCCCCCCCCCCC)o2)o1
InChIInChI=1S/C44H78IO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-39-43(46-41)45-44-40-38-42(47-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-40H,3-36H2,1-2H3/q+1
InChIKeyIDKSNZVLGZNBGN-UHFFFAOYSA-N
MW766.01 g/mol
LogP12.61
Rot. Bonds36

About bis(5-octadecylfuran-2-yl)iodanium

bis(5-octadecylfuran-2-yl)iodanium (PubChem CID 139729189) has the molecular formula C44H78IO2+ and a molecular weight of 766.01 g/mol. Its IUPAC name is bis(5-octadecylfuran-2-yl)iodanium.

Molecular Properties

Compound Namebis(5-octadecylfuran-2-yl)iodanium
PubChem CID139729189
Molecular FormulaC44H78IO2+
Molecular Weight766.01 g/mol
Exact Mass765.50
IUPAC Namebis(5-octadecylfuran-2-yl)iodanium
SMILESCCCCCCCCCCCCCCCCCCc1ccc([I+]c2ccc(CCCCCCCCCCCCCCCCCC)o2)o1
InChIInChI=1S/C44H78IO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-39-43(46-41)45-44-40-38-42(47-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-40H,3-36H2,1-2H3/q+1
InChIKeyIDKSNZVLGZNBGN-UHFFFAOYSA-N
XLogP12.61
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.01
LogP ≤ 512.61
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'}

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Related Compounds

2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
2-hexyl-5-propan-2-ylfuran
CID 11615340
acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol
CID 71319263
5-pentadecylfuran-2-carboxylic acid
CID 177129672
5-hexylfuran-2-carboxylic acid
CID 86015959
(5-tetradecylfuran-2-yl)methanesulfonic acid
CID 155313093
5-heptylfuran-2-sulfonic acid
CID 129105151
6-undecylpyran-2-one
CID 14827366
8-[5-(8-hydroxyoctyl)furan-2-yl]octan-1-ol
CID 102476471
2-bromo-5-butylfuran
CID 59059059
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-hexylfuran
CID 143267656
6-hexyl-3-phenylpyran-2-one
CID 102223315

Frequently Asked Questions

What is the IUPAC name of bis(5-octadecylfuran-2-yl)iodanium?
The IUPAC name of bis(5-octadecylfuran-2-yl)iodanium (CID 139729189) is bis(5-octadecylfuran-2-yl)iodanium.
What is the SMILES notation for bis(5-octadecylfuran-2-yl)iodanium?
The canonical SMILES for bis(5-octadecylfuran-2-yl)iodanium is CCCCCCCCCCCCCCCCCCc1ccc([I+]c2ccc(CCCCCCCCCCCCCCCCCC)o2)o1.
What is the InChIKey of bis(5-octadecylfuran-2-yl)iodanium?
The InChIKey is IDKSNZVLGZNBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78IO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-39-43(46-41)45-44-40-38-42(47-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-40H,3-36H2,1-2H3/q+1.
What are the key properties of bis(5-octadecylfuran-2-yl)iodanium?
bis(5-octadecylfuran-2-yl)iodanium has a molecular weight of 766.01 g/mol, XLogP of 12.61, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-octadecylfuran-2-yl)iodanium is sourced from PubChem (CID 139729189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).