2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium

C12H25INO3S+ — CID 176670562

IUPAC2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium
SMILESOOCCS[I+]CCOCCN1CCCCCC1
InChIInChI=1S/C12H24INO3S/c15-17-11-12-18-13-5-9-16-10-8-14-6-3-1-2-4-7-14/h1-12H2/p+1
InChIKeyFIXWWNHJHXBRJQ-UHFFFAOYSA-O
MW390.31 g/mol
LogP-0.89
Rot. Bonds10

About 2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium

2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium (PubChem CID 176670562) has the molecular formula C12H25INO3S+ and a molecular weight of 390.31 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium
PubChem CID176670562
Molecular FormulaC12H25INO3S+
Molecular Weight390.31 g/mol
Exact Mass390.06
IUPAC Name2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium
SMILESOOCCS[I+]CCOCCN1CCCCCC1
InChIInChI=1S/C12H24INO3S/c15-17-11-12-18-13-5-9-16-10-8-14-6-3-1-2-4-7-14/h1-12H2/p+1
InChIKeyFIXWWNHJHXBRJQ-UHFFFAOYSA-O
XLogP-0.89
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[2-(2-piperidin-1-ylethoxy)ethylsulfanyl]ethoxy]ethyl]piperidine;sulfuric acid
CID 170842152
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1-[2-(fluoromethoxy)ethyl]piperidine
CID 144926312
1-(2-ethoxyethyl)piperidine
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1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine
CID 2582694
1-[2-(3-methoxypropoxy)ethyl]piperidine
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(2S)-1-piperidin-1-yl-3-[2-(2-piperidin-1-ylethoxy)ethoxy]propan-2-ol
CID 40530981
2-(2-pyrrolidin-1-ylethoxy)-N-[2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]ethyl]ethanamine
CID 118891597
ethane;1-[2-(4-methoxybutoxy)ethyl]piperidine
CID 142390245
4-methyl-1-(2-piperidin-1-ylethoxy)pentan-3-one
CID 176984393
1-[2-(2-decoxyethoxy)ethyl]piperidine
CID 175686195
1-[2-(2,2-dimethylbutoxy)ethyl]azocane
CID 175617991

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium?
The IUPAC name of 2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium (CID 176670562) is 2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium?
The canonical SMILES for 2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium is OOCCS[I+]CCOCCN1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium?
The InChIKey is FIXWWNHJHXBRJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24INO3S/c15-17-11-12-18-13-5-9-16-10-8-14-6-3-1-2-4-7-14/h1-12H2/p+1.
What are the key properties of 2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium?
2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium has a molecular weight of 390.31 g/mol, XLogP of -0.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethoxy]ethyl-(2-hydroperoxyethylsulfanyl)iodanium is sourced from PubChem (CID 176670562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).