butoxy-butylimino-oxidoazanium

C8H18N2O2 — CID 3795746

IUPACbutoxy-butylimino-oxidoazanium
SMILESCCCC/N=[N+](\[O-])OCCCC
InChIInChI=1S/C8H18N2O2/c1-3-5-7-9-10(11)12-8-6-4-2/h3-8H2,1-2H3/b10-9+
InChIKeyBJJHWNQAJOETKJ-MDZDMXLPSA-N
MW174.24 g/mol
LogP2.48
Rot. Bonds7

About butoxy-butylimino-oxidoazanium

butoxy-butylimino-oxidoazanium (PubChem CID 3795746) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is butoxy-butylimino-oxidoazanium.

Molecular Properties

Compound Namebutoxy-butylimino-oxidoazanium
PubChem CID3795746
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Namebutoxy-butylimino-oxidoazanium
SMILESCCCC/N=[N+](\[O-])OCCCC
InChIInChI=1S/C8H18N2O2/c1-3-5-7-9-10(11)12-8-6-4-2/h3-8H2,1-2H3/b10-9+
InChIKeyBJJHWNQAJOETKJ-MDZDMXLPSA-N
XLogP2.48
TPSA47.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butoxy-butylimino-oxidoazanium?
The IUPAC name of butoxy-butylimino-oxidoazanium (CID 3795746) is butoxy-butylimino-oxidoazanium.
What is the SMILES notation for butoxy-butylimino-oxidoazanium?
The canonical SMILES for butoxy-butylimino-oxidoazanium is CCCC/N=[N+](\[O-])OCCCC.
What is the InChIKey of butoxy-butylimino-oxidoazanium?
The InChIKey is BJJHWNQAJOETKJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-3-5-7-9-10(11)12-8-6-4-2/h3-8H2,1-2H3/b10-9+.
What are the key properties of butoxy-butylimino-oxidoazanium?
butoxy-butylimino-oxidoazanium has a molecular weight of 174.24 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy-butylimino-oxidoazanium is sourced from PubChem (CID 3795746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).