3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide

C25H31I3NO3+ — CID 161065087

IUPAC3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1.I
InChIInChI=1S/C25H30I2NO3.HI/c1-5-6-11-22-23(18-10-7-8-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-9-13-28(2,3)4;/h7-8,10,12,15-16H,5-6,9,11,13-14H2,1-4H3;1H/q+1;
InChIKeyPXOYAAYHENLPHG-UHFFFAOYSA-N
MW774.24 g/mol
LogP7.31
Rot. Bonds10

About 3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide

3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide (PubChem CID 161065087) has the molecular formula C25H31I3NO3+ and a molecular weight of 774.24 g/mol. Its IUPAC name is 3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide.

Molecular Properties

Compound Name3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide
PubChem CID161065087
Molecular FormulaC25H31I3NO3+
Molecular Weight774.24 g/mol
Exact Mass773.94
IUPAC Name3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1.I
InChIInChI=1S/C25H30I2NO3.HI/c1-5-6-11-22-23(18-10-7-8-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-9-13-28(2,3)4;/h7-8,10,12,15-16H,5-6,9,11,13-14H2,1-4H3;1H/q+1;
InChIKeyPXOYAAYHENLPHG-UHFFFAOYSA-N
XLogP7.31
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.24
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide with MolForge

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Related Compounds

(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone
CID 158061033
(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone
CID 54236675
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetaldehyde
CID 89140319
ethyl 3-[3-(4-hydroxy-3,5-diiodobenzoyl)-1-benzofuran-2-yl]propanoate
CID 18355460
2-[4-[2-butyl-5-(propanoylamino)-1-benzofuran-3-carbonyl]-2,6-diiodophenoxy]acetic acid
CID 23205163
2-[4-(2-butyl-1-benzofuran-3-yl)-2,6-diiodophenoxy]acetic acid
CID 70021914
[(2S)-3-methylbutan-2-yl] 2-[3-[4-(2-aminoethoxy)-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate
CID 11599975
2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 141114520
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893
[4-(2-butyl-1-benzofuran-3-carbonyl)-2-methyl-6-(trifluoromethyl)phenyl] acetate
CID 123504444

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide?
The IUPAC name of 3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide (CID 161065087) is 3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide.
What is the SMILES notation for 3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide?
The canonical SMILES for 3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide is CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1.I.
What is the InChIKey of 3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide?
The InChIKey is PXOYAAYHENLPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30I2NO3.HI/c1-5-6-11-22-23(18-10-7-8-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-9-13-28(2,3)4;/h7-8,10,12,15-16H,5-6,9,11,13-14H2,1-4H3;1H/q+1;.
What are the key properties of 3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide?
3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide has a molecular weight of 774.24 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide is sourced from PubChem (CID 161065087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).