[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane

C17H20I2NO4+ — CID 158109254

IUPAC[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane
SMILESC.COC(=O)C([NH3+])Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1
InChIInChI=1S/C16H15I2NO4.CH4/c1-22-16(21)14(19)6-9-2-4-10(5-3-9)23-11-7-12(17)15(20)13(18)8-11;/h2-5,7-8,14,20H,6,19H2,1H3;1H4/p+1
InChIKeyFQFKHPCICCELHA-UHFFFAOYSA-O
MW556.16 g/mol
LogP3.36
Rot. Bonds5

About [3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane

[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane (PubChem CID 158109254) has the molecular formula C17H20I2NO4+ and a molecular weight of 556.16 g/mol. Its IUPAC name is [3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane.

Molecular Properties

Compound Name[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane
PubChem CID158109254
Molecular FormulaC17H20I2NO4+
Molecular Weight556.16 g/mol
Exact Mass555.95
IUPAC Name[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane
SMILESC.COC(=O)C([NH3+])Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1
InChIInChI=1S/C16H15I2NO4.CH4/c1-22-16(21)14(19)6-9-2-4-10(5-3-9)23-11-7-12(17)15(20)13(18)8-11;/h2-5,7-8,14,20H,6,19H2,1H3;1H4/p+1
InChIKeyFQFKHPCICCELHA-UHFFFAOYSA-O
XLogP3.36
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.16
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-azaniumyl-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoate
CID 58185738
[(2R)-3-(4-hydroxy-3,5-diiodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 76764107
CID 159733268
CID 159733268
(2R)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
CID 67894139
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
4-[4-(aminomethyl)phenoxy]-2,6-diiodophenol
CID 155040115
[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 2341976
[4-[(2S)-2-azaniumyl-3-methoxy-3-oxopropyl]phenyl] sulfate
CID 138319373
[3-(4-hydroxy-3,5-dimethylphenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 23378247
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
4-[4-(2-aminoethyl)phenoxy]-2,6-diiodophenol;hydrochloride
CID 11497243
2-azaniumyl-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate
CID 58185740

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane?
The IUPAC name of [3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane (CID 158109254) is [3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane.
What is the SMILES notation for [3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane?
The canonical SMILES for [3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane is C.COC(=O)C([NH3+])Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1.
What is the InChIKey of [3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane?
The InChIKey is FQFKHPCICCELHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15I2NO4.CH4/c1-22-16(21)14(19)6-9-2-4-10(5-3-9)23-11-7-12(17)15(20)13(18)8-11;/h2-5,7-8,14,20H,6,19H2,1H3;1H4/p+1.
What are the key properties of [3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane?
[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane has a molecular weight of 556.16 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane is sourced from PubChem (CID 158109254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).