[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium

C19H23INO4+ — CID 2237530

IUPAC[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium
SMILESCOC(=O)COc1c(I)cc(C[NH2+]CCc2ccccc2)cc1OC
InChIInChI=1S/C19H22INO4/c1-23-17-11-15(10-16(20)19(17)25-13-18(22)24-2)12-21-9-8-14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,12-13H2,1-2H3/p+1
InChIKeyLXQVJAIQWQVCQB-UHFFFAOYSA-O
MW456.30 g/mol
LogP2.16
Rot. Bonds9

About [3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium

[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium (PubChem CID 2237530) has the molecular formula C19H23INO4+ and a molecular weight of 456.30 g/mol. Its IUPAC name is [3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium
PubChem CID2237530
Molecular FormulaC19H23INO4+
Molecular Weight456.30 g/mol
Exact Mass456.07
IUPAC Name[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium
SMILESCOC(=O)COc1c(I)cc(C[NH2+]CCc2ccccc2)cc1OC
InChIInChI=1S/C19H22INO4/c1-23-17-11-15(10-16(20)19(17)25-13-18(22)24-2)12-21-9-8-14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,12-13H2,1-2H3/p+1
InChIKeyLXQVJAIQWQVCQB-UHFFFAOYSA-O
XLogP2.16
TPSA61.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 7632140
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2217310
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium
CID 7393752
methyl 2-(4-ethenyl-2-iodo-6-methoxyphenoxy)acetate
CID 167145356
3-iodo-5-methoxy-N-methyl-4-phenylmethoxybenzamide
CID 2222138
methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate
CID 168555138
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
methyl 2-[3,5-diiodo-2-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 11466266
butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium
CID 7372063
2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium
CID 7315153

Frequently Asked Questions

What is the IUPAC name of [3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium?
The IUPAC name of [3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium (CID 2237530) is [3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium.
What is the SMILES notation for [3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium?
The canonical SMILES for [3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium is COC(=O)COc1c(I)cc(C[NH2+]CCc2ccccc2)cc1OC.
What is the InChIKey of [3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium?
The InChIKey is LXQVJAIQWQVCQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22INO4/c1-23-17-11-15(10-16(20)19(17)25-13-18(22)24-2)12-21-9-8-14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,12-13H2,1-2H3/p+1.
What are the key properties of [3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium?
[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium has a molecular weight of 456.30 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium is sourced from PubChem (CID 2237530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).