2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid

C17H15I4N3O3 — CID 52919194

IUPAC2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid
SMILESNC(N)=NCCc1c(I)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I
InChIInChI=1S/C17H15I4N3O3/c18-11-6-9(7-12(19)10(11)1-2-24-17(22)23)27-16-13(20)3-8(4-14(16)21)5-15(25)26/h3-4,6-7H,1-2,5H2,(H,25,26)(H4,22,23,24)
InChIKeyHHUCSSCKVSHGHL-UHFFFAOYSA-N
MW816.94 g/mol
LogP4.34
Rot. Bonds7

About 2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid

2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid (PubChem CID 52919194) has the molecular formula C17H15I4N3O3 and a molecular weight of 816.94 g/mol. Its IUPAC name is 2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid
PubChem CID52919194
Molecular FormulaC17H15I4N3O3
Molecular Weight816.94 g/mol
Exact Mass816.73
IUPAC Name2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid
SMILESNC(N)=NCCc1c(I)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I
InChIInChI=1S/C17H15I4N3O3/c18-11-6-9(7-12(19)10(11)1-2-24-17(22)23)27-16-13(20)3-8(4-14(16)21)5-15(25)26/h3-4,6-7H,1-2,5H2,(H,25,26)(H4,22,23,24)
InChIKeyHHUCSSCKVSHGHL-UHFFFAOYSA-N
XLogP4.34
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.94
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
CID 158922193
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetamide
CID 71587580
2-[4-(4-hydroxy-3-iodo-5-methylphenoxy)-3-iodo-5-methylphenyl]acetic acid
CID 71113040
2-[4-[4-[3-(3-aminopropylamino)propoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid
CID 58165288
4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol
CID 3080596
2-[4-[4-[[1-[[4-[[4-[4-(carboxymethyl)-2,6-diiodophenoxy]-2,6-diiodophenoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid;propane
CID 162031501
2-[3,5-diiodo-4-[3-iodo-5-methyl-4-[3-[3-(methylamino)propylamino]propoxy]phenoxy]phenyl]acetic acid
CID 90334160
potassium 2-(4-amino-3,5-diiodophenyl)acetic acid
CID 54609109
(2S)-2-amino-3-[3,5-diiodo-4-(3-iodo-4-nitrosophenoxy)phenyl]propanoic acid
CID 89131439
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177
2-[3-chloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-iodophenyl]acetic acid
CID 18415126
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid (CID 52919194) is 2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid is NC(N)=NCCc1c(I)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I.
What is the InChIKey of 2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid?
The InChIKey is HHUCSSCKVSHGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15I4N3O3/c18-11-6-9(7-12(19)10(11)1-2-24-17(22)23)27-16-13(20)3-8(4-14(16)21)5-15(25)26/h3-4,6-7H,1-2,5H2,(H,25,26)(H4,22,23,24).
What are the key properties of 2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid?
2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid has a molecular weight of 816.94 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(diaminomethylideneamino)ethyl]-3,5-diiodophenoxy]-3,5-diiodophenyl]acetic acid is sourced from PubChem (CID 52919194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).