(4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium

C25H36IO2+ — CID 87172585

IUPAC(4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium
SMILESCCCCCCCCCCOc1ccc([I+]c2c(C)cc(OC)cc2C)cc1
InChIInChI=1S/C25H36IO2/c1-5-6-7-8-9-10-11-12-17-28-23-15-13-22(14-16-23)26-25-20(2)18-24(27-4)19-21(25)3/h13-16,18-19H,5-12,17H2,1-4H3/q+1
InChIKeyJAOHXQKSXVFDHN-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.96
Rot. Bonds13

About (4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium

(4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium (PubChem CID 87172585) has the molecular formula C25H36IO2+ and a molecular weight of 495.47 g/mol. Its IUPAC name is (4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium.

Molecular Properties

Compound Name(4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium
PubChem CID87172585
Molecular FormulaC25H36IO2+
Molecular Weight495.47 g/mol
Exact Mass495.18
IUPAC Name(4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium
SMILESCCCCCCCCCCOc1ccc([I+]c2c(C)cc(OC)cc2C)cc1
InChIInChI=1S/C25H36IO2/c1-5-6-7-8-9-10-11-12-17-28-23-15-13-22(14-16-23)26-25-20(2)18-24(27-4)19-21(25)3/h13-16,18-19H,5-12,17H2,1-4H3/q+1
InChIKeyJAOHXQKSXVFDHN-UHFFFAOYSA-N
XLogP3.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.96
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

(4-pentoxyphenyl)-(2,4,6-trimethylphenyl)iodanium
CID 89019643
(4-hexoxyphenyl)-(2,4,6-trimethoxyphenyl)iodanium hexafluorophosphate
CID 162062630
(4-butoxy-2-methylphenyl)-(4-dodecoxyphenyl)iodanium
CID 89019651
1-methoxy-4-tetradecoxybenzene
CID 91712423
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
CID 22342087
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
1-[2-(2-hexoxyethoxy)ethoxy]-4-methoxybenzene
CID 58828240
2-methyl-4-nonoxyaniline
CID 43128997
1-decoxy-4-(4-methoxyphenyl)iodanuidylbenzene
CID 58226263

Frequently Asked Questions

What is the IUPAC name of (4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium?
The IUPAC name of (4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium (CID 87172585) is (4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium.
What is the SMILES notation for (4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium?
The canonical SMILES for (4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium is CCCCCCCCCCOc1ccc([I+]c2c(C)cc(OC)cc2C)cc1.
What is the InChIKey of (4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium?
The InChIKey is JAOHXQKSXVFDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36IO2/c1-5-6-7-8-9-10-11-12-17-28-23-15-13-22(14-16-23)26-25-20(2)18-24(27-4)19-21(25)3/h13-16,18-19H,5-12,17H2,1-4H3/q+1.
What are the key properties of (4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium?
(4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium has a molecular weight of 495.47 g/mol, XLogP of 3.96, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxyphenyl)-(4-methoxy-2,6-dimethylphenyl)iodanium is sourced from PubChem (CID 87172585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).