2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine

C18H22INO3 — CID 44586410

IUPAC2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine
SMILES[3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIInChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3/i1T3,2T3
InChIKeyZFUOLNAKPBFDIJ-VQBNBCTGSA-N
MW439.33 g/mol
LogP3.65
Rot. Bonds10

About 2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine

2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine (PubChem CID 44586410) has the molecular formula C18H22INO3 and a molecular weight of 439.33 g/mol. Its IUPAC name is 2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine
PubChem CID44586410
Molecular FormulaC18H22INO3
Molecular Weight439.33 g/mol
Exact Mass439.11
IUPAC Name2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine
SMILES[3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIInChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3/i1T3,2T3
InChIKeyZFUOLNAKPBFDIJ-VQBNBCTGSA-N
XLogP3.65
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine (CID 44586410) is 2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine is [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H].
What is the InChIKey of 2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine?
The InChIKey is ZFUOLNAKPBFDIJ-VQBNBCTGSA-N. The full InChI is InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3/i1T3,2T3.
What are the key properties of 2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine?
2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine has a molecular weight of 439.33 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-iodo-5-methoxy-2-(tritritiomethoxy)phenyl]-N-[[2-(tritritiomethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 44586410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).