bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium

C44H46I5O8+ — CID 169283568

IUPACbis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium
SMILESCCC1(OC(=O)COc2c(I)cc(COc3ccc([I+]c4ccc(OCc5cc(I)c(OCC(=O)OC6(CC)CCCC6)c(I)c5)cc4)cc3)cc2I)CCCC1
InChIInChI=1S/C44H46I5O8/c1-3-43(17-5-6-18-43)56-39(50)27-54-41-35(45)21-29(22-36(41)46)25-52-33-13-9-31(10-14-33)49-32-11-15-34(16-12-32)53-26-30-23-37(47)42(38(48)24-30)55-28-40(51)57-44(4-2)19-7-8-20-44/h9-16,21-24H,3-8,17-20,25-28H2,1-2H3/q+1
InChIKeyMFEZABSWJMDDGA-UHFFFAOYSA-N
MW1337.36 g/mol
LogP8.68
Rot. Bonds18

About bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium

bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium (PubChem CID 169283568) has the molecular formula C44H46I5O8+ and a molecular weight of 1337.36 g/mol. Its IUPAC name is bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium.

Molecular Properties

Compound Namebis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium
PubChem CID169283568
Molecular FormulaC44H46I5O8+
Molecular Weight1337.36 g/mol
Exact Mass1336.84
IUPAC Namebis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium
SMILESCCC1(OC(=O)COc2c(I)cc(COc3ccc([I+]c4ccc(OCc5cc(I)c(OCC(=O)OC6(CC)CCCC6)c(I)c5)cc4)cc3)cc2I)CCCC1
InChIInChI=1S/C44H46I5O8/c1-3-43(17-5-6-18-43)56-39(50)27-54-41-35(45)21-29(22-36(41)46)25-52-33-13-9-31(10-14-33)49-32-11-15-34(16-12-32)53-26-30-23-37(47)42(38(48)24-30)55-28-40(51)57-44(4-2)19-7-8-20-44/h9-16,21-24H,3-8,17-20,25-28H2,1-2H3/q+1
InChIKeyMFEZABSWJMDDGA-UHFFFAOYSA-N
XLogP8.68
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.36
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]-bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3-iodo-5-methylphenyl]methoxy]phenyl]sulfanium
CID 170239963
(1-ethylcyclohexyl) 2-[4-[4-[2-[4-[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2,5-diiodophenoxy]phenyl]ethyl]phenoxy]-2,5-diiodophenoxy]acetate
CID 170153881
(1-ethylcyclopentyl) 2-[4-[[4-(2,5-dimethylhexan-3-yl)phenyl]methoxy]phenoxy]acetate
CID 123769997
(4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium
CID 169283583
4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate
CID 144690786
2-carboxy-4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]phenolate
CID 155650683
(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 86712459
(3,5-diethyl-3-bicyclo[4.1.0]heptanyl) 2-(4-ethenyl-2,6-diiodophenoxy)acetate
CID 174348112
bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride
CID 167688186
tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium
CID 169076981
[3,5-dimethyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[2-methyl-4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-tetracyclo[3.3.1.03,9.07,9]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 167616882
(4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium
CID 169283610

Frequently Asked Questions

What is the IUPAC name of bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium?
The IUPAC name of bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium (CID 169283568) is bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium.
What is the SMILES notation for bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium?
The canonical SMILES for bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium is CCC1(OC(=O)COc2c(I)cc(COc3ccc([I+]c4ccc(OCc5cc(I)c(OCC(=O)OC6(CC)CCCC6)c(I)c5)cc4)cc3)cc2I)CCCC1.
What is the InChIKey of bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium?
The InChIKey is MFEZABSWJMDDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46I5O8/c1-3-43(17-5-6-18-43)56-39(50)27-54-41-35(45)21-29(22-36(41)46)25-52-33-13-9-31(10-14-33)49-32-11-15-34(16-12-32)53-26-30-23-37(47)42(38(48)24-30)55-28-40(51)57-44(4-2)19-7-8-20-44/h9-16,21-24H,3-8,17-20,25-28H2,1-2H3/q+1.
What are the key properties of bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium?
bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium has a molecular weight of 1337.36 g/mol, XLogP of 8.68, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-diiodophenyl]methoxy]phenyl]iodanium is sourced from PubChem (CID 169283568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).