N,N'-ditert-butylpentane-1,5-diimine oxide

C13H26N2O2 — CID 140618793

IUPACN,N'-ditert-butylpentane-1,5-diimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/CCC/C=[N+](\[O-])C(C)(C)C
InChIInChI=1S/C13H26N2O2/c1-12(2,3)14(16)10-8-7-9-11-15(17)13(4,5)6/h10-11H,7-9H2,1-6H3/b14-10-,15-11-
InChIKeyKNBFCRIZYWVJLO-HYQBVQLESA-N
MW242.36 g/mol
LogP2.92
Rot. Bonds4

About N,N'-ditert-butylpentane-1,5-diimine oxide

N,N'-ditert-butylpentane-1,5-diimine oxide (PubChem CID 140618793) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is N,N'-ditert-butylpentane-1,5-diimine oxide.

Molecular Properties

Compound NameN,N'-ditert-butylpentane-1,5-diimine oxide
PubChem CID140618793
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC NameN,N'-ditert-butylpentane-1,5-diimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/CCC/C=[N+](\[O-])C(C)(C)C
InChIInChI=1S/C13H26N2O2/c1-12(2,3)14(16)10-8-7-9-11-15(17)13(4,5)6/h10-11H,7-9H2,1-6H3/b14-10-,15-11-
InChIKeyKNBFCRIZYWVJLO-HYQBVQLESA-N
XLogP2.92
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-ditert-butylpentane-1,5-diimine oxide?
The IUPAC name of N,N'-ditert-butylpentane-1,5-diimine oxide (CID 140618793) is N,N'-ditert-butylpentane-1,5-diimine oxide.
What is the SMILES notation for N,N'-ditert-butylpentane-1,5-diimine oxide?
The canonical SMILES for N,N'-ditert-butylpentane-1,5-diimine oxide is CC(C)(C)/[N+]([O-])=C/CCC/C=[N+](\[O-])C(C)(C)C.
What is the InChIKey of N,N'-ditert-butylpentane-1,5-diimine oxide?
The InChIKey is KNBFCRIZYWVJLO-HYQBVQLESA-N. The full InChI is InChI=1S/C13H26N2O2/c1-12(2,3)14(16)10-8-7-9-11-15(17)13(4,5)6/h10-11H,7-9H2,1-6H3/b14-10-,15-11-.
What are the key properties of N,N'-ditert-butylpentane-1,5-diimine oxide?
N,N'-ditert-butylpentane-1,5-diimine oxide has a molecular weight of 242.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-ditert-butylpentane-1,5-diimine oxide is sourced from PubChem (CID 140618793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).