[4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium

C39H44IO7+ — CID 20582175

IUPAC[4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium
SMILESCCc1cc(Cc2cc(C)cc(C)c2OCC(O)COC(=O)COc2ccc([I+]c3ccc(C)cc3)cc2)cc(C)c1OCC1CO1
InChIInChI=1S/C39H44IO7/c1-6-30-18-29(17-28(5)38(30)47-23-36-22-43-36)19-31-16-26(3)15-27(4)39(31)46-21-34(41)20-45-37(42)24-44-35-13-11-33(12-14-35)40-32-9-7-25(2)8-10-32/h7-18,34,36,41H,6,19-24H2,1-5H3/q+1
InChIKeyWPLKJXLNABBNPP-UHFFFAOYSA-N
MW751.68 g/mol
LogP3.34
Rot. Bonds16

About [4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium

[4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium (PubChem CID 20582175) has the molecular formula C39H44IO7+ and a molecular weight of 751.68 g/mol. Its IUPAC name is [4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium.

Molecular Properties

Compound Name[4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium
PubChem CID20582175
Molecular FormulaC39H44IO7+
Molecular Weight751.68 g/mol
Exact Mass751.21
IUPAC Name[4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium
SMILESCCc1cc(Cc2cc(C)cc(C)c2OCC(O)COC(=O)COc2ccc([I+]c3ccc(C)cc3)cc2)cc(C)c1OCC1CO1
InChIInChI=1S/C39H44IO7/c1-6-30-18-29(17-28(5)38(30)47-23-36-22-43-36)19-31-16-26(3)15-27(4)39(31)46-21-34(41)20-45-37(42)24-44-35-13-11-33(12-14-35)40-32-9-7-25(2)8-10-32/h7-18,34,36,41H,6,19-24H2,1-5H3/q+1
InChIKeyWPLKJXLNABBNPP-UHFFFAOYSA-N
XLogP3.34
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium?
The IUPAC name of [4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium (CID 20582175) is [4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium.
What is the SMILES notation for [4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium?
The canonical SMILES for [4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium is CCc1cc(Cc2cc(C)cc(C)c2OCC(O)COC(=O)COc2ccc([I+]c3ccc(C)cc3)cc2)cc(C)c1OCC1CO1.
What is the InChIKey of [4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium?
The InChIKey is WPLKJXLNABBNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44IO7/c1-6-30-18-29(17-28(5)38(30)47-23-36-22-43-36)19-31-16-26(3)15-27(4)39(31)46-21-34(41)20-45-37(42)24-44-35-13-11-33(12-14-35)40-32-9-7-25(2)8-10-32/h7-18,34,36,41H,6,19-24H2,1-5H3/q+1.
What are the key properties of [4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium?
[4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium has a molecular weight of 751.68 g/mol, XLogP of 3.34, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[2-[[3-ethyl-5-methyl-4-(oxiran-2-ylmethoxy)phenyl]methyl]-4,6-dimethylphenoxy]-2-hydroxypropoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium is sourced from PubChem (CID 20582175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).