[3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite

C9H18IN2O+ — CID 166077766

IUPAC[3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite
SMILESIOC1CC(N2CCC[NH2+]CC2)C1
InChIInChI=1S/C9H17IN2O/c10-13-9-6-8(7-9)12-4-1-2-11-3-5-12/h8-9,11H,1-7H2/p+1
InChIKeyNXAXBMGDWBDFPN-UHFFFAOYSA-O
MW297.16 g/mol
LogP0.15
Rot. Bonds2

About [3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite

[3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite (PubChem CID 166077766) has the molecular formula C9H18IN2O+ and a molecular weight of 297.16 g/mol. Its IUPAC name is [3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite.

Molecular Properties

Compound Name[3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite
PubChem CID166077766
Molecular FormulaC9H18IN2O+
Molecular Weight297.16 g/mol
Exact Mass297.05
IUPAC Name[3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite
SMILESIOC1CC(N2CCC[NH2+]CC2)C1
InChIInChI=1S/C9H17IN2O/c10-13-9-6-8(7-9)12-4-1-2-11-3-5-12/h8-9,11H,1-7H2/p+1
InChIKeyNXAXBMGDWBDFPN-UHFFFAOYSA-O
XLogP0.15
TPSA29.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(azetidin-1-yl)piperidin-1-ium
CID 86311971
[3-(3,3,4-trimethylpiperidin-1-yl)cyclobutyl] hypoiodite
CID 166077704
7-(3-methoxycyclobutyl)-7-aza-2-azoniaspiro[3.5]nonane
CID 166077502
3-(azocan-1-yl)cyclobutan-1-amine
CID 80561417
3-(azonan-1-yl)cyclobutan-1-amine
CID 130631518
4-fluoro-1-(3-methoxycyclobutyl)piperidine
CID 167217869
1-(3-ethoxycyclohexyl)azetidine
CID 163258789
1-cyclohexylpiperidine;methane
CID 143122486
CID 175727151
CID 175727151
1-cyclopropylpiperidine
CID 10909573
1-phenyl-4-(3-piperidin-1-ylcyclobutyl)oxypiperidine
CID 171069376
1-(3,7-dimethylcyclooctyl)piperidine
CID 167208270

Frequently Asked Questions

What is the IUPAC name of [3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite?
The IUPAC name of [3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite (CID 166077766) is [3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite.
What is the SMILES notation for [3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite?
The canonical SMILES for [3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite is IOC1CC(N2CCC[NH2+]CC2)C1.
What is the InChIKey of [3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite?
The InChIKey is NXAXBMGDWBDFPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17IN2O/c10-13-9-6-8(7-9)12-4-1-2-11-3-5-12/h8-9,11H,1-7H2/p+1.
What are the key properties of [3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite?
[3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite has a molecular weight of 297.16 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-diazepan-4-ium-1-yl)cyclobutyl] hypoiodite is sourced from PubChem (CID 166077766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).