4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol

C36H39I7N2O4 — CID 159882820

IUPAC4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol
SMILESCC(C)NC(C)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1.CC(C)NC(C)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIInChI=1S/C18H19I4NO2.C18H20I3NO2/c1-9(2)23-10(3)4-11-5-15(21)18(16(22)6-11)25-12-7-13(19)17(24)14(20)8-12;1-10(2)22-11(3)6-12-7-15(20)18(16(21)8-12)24-13-4-5-17(23)14(19)9-13/h5-10,23-24H,4H2,1-3H3;4-5,7-11,22-23H,6H2,1-3H3
InChIKeyNTSXYMTYXOFYKI-UHFFFAOYSA-N
MW1452.05 g/mol
LogP12.46
Rot. Bonds12

About 4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol

4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol (PubChem CID 159882820) has the molecular formula C36H39I7N2O4 and a molecular weight of 1452.05 g/mol. Its IUPAC name is 4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol.

Molecular Properties

Compound Name4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol
PubChem CID159882820
Molecular FormulaC36H39I7N2O4
Molecular Weight1452.05 g/mol
Exact Mass1451.62
IUPAC Name4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol
SMILESCC(C)NC(C)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1.CC(C)NC(C)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIInChI=1S/C18H19I4NO2.C18H20I3NO2/c1-9(2)23-10(3)4-11-5-15(21)18(16(22)6-11)25-12-7-13(19)17(24)14(20)8-12;1-10(2)22-11(3)6-12-7-15(20)18(16(21)8-12)24-13-4-5-17(23)14(19)9-13/h5-10,23-24H,4H2,1-3H3;4-5,7-11,22-23H,6H2,1-3H3
InChIKeyNTSXYMTYXOFYKI-UHFFFAOYSA-N
XLogP12.46
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001452.05
LogP ≤ 512.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol?
The IUPAC name of 4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol (CID 159882820) is 4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol.
What is the SMILES notation for 4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol?
The canonical SMILES for 4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol is CC(C)NC(C)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1.CC(C)NC(C)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1.
What is the InChIKey of 4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol?
The InChIKey is NTSXYMTYXOFYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19I4NO2.C18H20I3NO2/c1-9(2)23-10(3)4-11-5-15(21)18(16(22)6-11)25-12-7-13(19)17(24)14(20)8-12;1-10(2)22-11(3)6-12-7-15(20)18(16(21)8-12)24-13-4-5-17(23)14(19)9-13/h5-10,23-24H,4H2,1-3H3;4-5,7-11,22-23H,6H2,1-3H3.
What are the key properties of 4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol?
4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol has a molecular weight of 1452.05 g/mol, XLogP of 12.46, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2,6-diiodophenol;4-[2,6-diiodo-4-[2-(propan-2-ylamino)propyl]phenoxy]-2-iodophenol is sourced from PubChem (CID 159882820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).