[4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium

C27H40IO2+ — CID 16689390

IUPAC[4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium
SMILESCCCCCCCCCCCCC(O)COc1ccc([I+]c2ccc(C)cc2)cc1
InChIInChI=1S/C27H40IO2/c1-3-4-5-6-7-8-9-10-11-12-13-26(29)22-30-27-20-18-25(19-21-27)28-24-16-14-23(2)15-17-24/h14-21,26,29H,3-13,22H2,1-2H3/q+1
InChIKeyQLNXRAKKYYAIIC-UHFFFAOYSA-N
MW523.52 g/mol
LogP4.17
Rot. Bonds16

About [4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium

[4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium (PubChem CID 16689390) has the molecular formula C27H40IO2+ and a molecular weight of 523.52 g/mol. Its IUPAC name is [4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium.

Molecular Properties

Compound Name[4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium
PubChem CID16689390
Molecular FormulaC27H40IO2+
Molecular Weight523.52 g/mol
Exact Mass523.21
IUPAC Name[4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium
SMILESCCCCCCCCCCCCC(O)COc1ccc([I+]c2ccc(C)cc2)cc1
InChIInChI=1S/C27H40IO2/c1-3-4-5-6-7-8-9-10-11-12-13-26(29)22-30-27-20-18-25(19-21-27)28-24-16-14-23(2)15-17-24/h14-21,26,29H,3-13,22H2,1-2H3/q+1
InChIKeyQLNXRAKKYYAIIC-UHFFFAOYSA-N
XLogP4.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
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

1-(4-methoxyphenoxy)tetradecan-2-ol
CID 59993706
1,1,2,3,4,4-hexafluorobuta-1,3-diene;tris([4-(2-hydroxytetradecoxy)phenyl]-phenyliodanium);stiborate
CID 175268965
1-phenoxytetradecan-2-ol
CID 11609222
1-phenoxyheptan-2-ol
CID 12731443
1-(4-butan-2-ylphenoxy)decan-2-ol
CID 23396711
N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide
CID 101366737
1-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptan-2-ol
CID 19105692
tris[[4-(2-hydroxytetradecoxy)phenyl]-phenyl-λ3-iodanyl] stiborate
CID 141168595
[3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium
CID 175684911
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-(2-hydroxyhexoxy)benzaldehyde
CID 87847240
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium?
The IUPAC name of [4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium (CID 16689390) is [4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium.
What is the SMILES notation for [4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium?
The canonical SMILES for [4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium is CCCCCCCCCCCCC(O)COc1ccc([I+]c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium?
The InChIKey is QLNXRAKKYYAIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40IO2/c1-3-4-5-6-7-8-9-10-11-12-13-26(29)22-30-27-20-18-25(19-21-27)28-24-16-14-23(2)15-17-24/h14-21,26,29H,3-13,22H2,1-2H3/q+1.
What are the key properties of [4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium?
[4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium has a molecular weight of 523.52 g/mol, XLogP of 4.17, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxytetradecoxy)phenyl]-(4-methylphenyl)iodanium is sourced from PubChem (CID 16689390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).