[4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium

C32H42IO11+ — CID 20582153

IUPAC[4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium
SMILESCc1ccc([I+]c2ccc(OCC(=O)OCC(O)COCC(COCC3CO3)(COCC3CO3)COCC3CO3)cc2)cc1
InChIInChI=1S/C32H42IO11/c1-23-2-4-24(5-3-23)33-25-6-8-27(9-7-25)43-18-31(35)44-11-26(34)10-36-19-32(20-37-12-28-15-40-28,21-38-13-29-16-41-29)22-39-14-30-17-42-30/h2-9,26,28-30,34H,10-22H2,1H3/q+1
InChIKeyRYQSIFZQIWBCKZ-UHFFFAOYSA-N
MW729.58 g/mol
LogP-1.34
Rot. Bonds23

About [4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium

[4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium (PubChem CID 20582153) has the molecular formula C32H42IO11+ and a molecular weight of 729.58 g/mol. Its IUPAC name is [4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium.

Molecular Properties

Compound Name[4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium
PubChem CID20582153
Molecular FormulaC32H42IO11+
Molecular Weight729.58 g/mol
Exact Mass729.18
IUPAC Name[4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium
SMILESCc1ccc([I+]c2ccc(OCC(=O)OCC(O)COCC(COCC3CO3)(COCC3CO3)COCC3CO3)cc2)cc1
InChIInChI=1S/C32H42IO11/c1-23-2-4-24(5-3-23)33-25-6-8-27(9-7-25)43-18-31(35)44-11-26(34)10-36-19-32(20-37-12-28-15-40-28,21-38-13-29-16-41-29)22-39-14-30-17-42-30/h2-9,26,28-30,34H,10-22H2,1H3/q+1
InChIKeyRYQSIFZQIWBCKZ-UHFFFAOYSA-N
XLogP-1.34
TPSA130.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.58
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium with MolForge

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Related Compounds

[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
3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propyl 2-[4-(4-methylphenyl)iodanuidylphenoxy]acetate
CID 59061630
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 177277168
1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
CID 159135741
5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 21337917
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038
1-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]-3-(4-methylanilino)propan-2-ol
CID 171439816
[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl] 2-(4-methylphenoxy)acetate
CID 21238579
2-[2-(4-methylphenoxy)butoxymethyl]oxirane
CID 158537750
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium?
The IUPAC name of [4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium (CID 20582153) is [4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium.
What is the SMILES notation for [4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium?
The canonical SMILES for [4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium is Cc1ccc([I+]c2ccc(OCC(=O)OCC(O)COCC(COCC3CO3)(COCC3CO3)COCC3CO3)cc2)cc1.
What is the InChIKey of [4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium?
The InChIKey is RYQSIFZQIWBCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42IO11/c1-23-2-4-24(5-3-23)33-25-6-8-27(9-7-25)43-18-31(35)44-11-26(34)10-36-19-32(20-37-12-28-15-40-28,21-38-13-29-16-41-29)22-39-14-30-17-42-30/h2-9,26,28-30,34H,10-22H2,1H3/q+1.
What are the key properties of [4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium?
[4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium has a molecular weight of 729.58 g/mol, XLogP of -1.34, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-hydroxy-3-[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]propoxy]-2-oxoethoxy]phenyl]-(4-methylphenyl)iodanium is sourced from PubChem (CID 20582153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).