N,N'-bis(methylperoxymethyl)ethane-1,2-diamine

C6H16N2O4 — CID 88956707

IUPACN,N'-bis(methylperoxymethyl)ethane-1,2-diamine
SMILESCOOCNCCNCOOC
InChIInChI=1S/C6H16N2O4/c1-9-11-5-7-3-4-8-6-12-10-2/h7-8H,3-6H2,1-2H3
InChIKeyLXSHVLNUPRTOMQ-UHFFFAOYSA-N
MW180.20 g/mol
LogP-0.76
Rot. Bonds9

About N,N'-bis(methylperoxymethyl)ethane-1,2-diamine

N,N'-bis(methylperoxymethyl)ethane-1,2-diamine (PubChem CID 88956707) has the molecular formula C6H16N2O4 and a molecular weight of 180.20 g/mol. Its IUPAC name is N,N'-bis(methylperoxymethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(methylperoxymethyl)ethane-1,2-diamine
PubChem CID88956707
Molecular FormulaC6H16N2O4
Molecular Weight180.20 g/mol
Exact Mass180.11
IUPAC NameN,N'-bis(methylperoxymethyl)ethane-1,2-diamine
SMILESCOOCNCCNCOOC
InChIInChI=1S/C6H16N2O4/c1-9-11-5-7-3-4-8-6-12-10-2/h7-8H,3-6H2,1-2H3
InChIKeyLXSHVLNUPRTOMQ-UHFFFAOYSA-N
XLogP-0.76
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(methylperoxymethyl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(methylperoxymethyl)ethane-1,2-diamine (CID 88956707) is N,N'-bis(methylperoxymethyl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(methylperoxymethyl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(methylperoxymethyl)ethane-1,2-diamine is COOCNCCNCOOC.
What is the InChIKey of N,N'-bis(methylperoxymethyl)ethane-1,2-diamine?
The InChIKey is LXSHVLNUPRTOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O4/c1-9-11-5-7-3-4-8-6-12-10-2/h7-8H,3-6H2,1-2H3.
What are the key properties of N,N'-bis(methylperoxymethyl)ethane-1,2-diamine?
N,N'-bis(methylperoxymethyl)ethane-1,2-diamine has a molecular weight of 180.20 g/mol, XLogP of -0.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(methylperoxymethyl)ethane-1,2-diamine is sourced from PubChem (CID 88956707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).