3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate)

C19H26F6I2N2O5 — CID 10842636

IUPAC3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate)
SMILESC[NH+](C)CCCOc1c(I)cc(CC[NH+](C)C)cc1I.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H24I2N2O.2C2HF3O2/c1-18(2)7-5-9-20-15-13(16)10-12(11-14(15)17)6-8-19(3)4;2*3-2(4,5)1(6)7/h10-11H,5-9H2,1-4H3;2*(H,6,7)
InChIKeyOKTZNGZNBYSZGN-UHFFFAOYSA-N
MW730.22 g/mol
LogP-0.91
Rot. Bonds8

About 3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate)

3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 10842636) has the molecular formula C19H26F6I2N2O5 and a molecular weight of 730.22 g/mol. Its IUPAC name is 3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate)
PubChem CID10842636
Molecular FormulaC19H26F6I2N2O5
Molecular Weight730.22 g/mol
Exact Mass729.98
IUPAC Name3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate)
SMILESC[NH+](C)CCCOc1c(I)cc(CC[NH+](C)C)cc1I.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H24I2N2O.2C2HF3O2/c1-18(2)7-5-9-20-15-13(16)10-12(11-14(15)17)6-8-19(3)4;2*3-2(4,5)1(6)7/h10-11H,5-9H2,1-4H3;2*(H,6,7)
InChIKeyOKTZNGZNBYSZGN-UHFFFAOYSA-N
XLogP-0.91
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.22
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate) (CID 10842636) is 3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate) is C[NH+](C)CCCOc1c(I)cc(CC[NH+](C)C)cc1I.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is OKTZNGZNBYSZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24I2N2O.2C2HF3O2/c1-18(2)7-5-9-20-15-13(16)10-12(11-14(15)17)6-8-19(3)4;2*3-2(4,5)1(6)7/h10-11H,5-9H2,1-4H3;2*(H,6,7).
What are the key properties of 3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate)?
3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 730.22 g/mol, XLogP of -0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylazaniumyl)ethyl]-2,6-diiodophenoxy]propyl-dimethylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10842636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).