azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate

C20H60N4O6 — CID 160716781

IUPACazane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate
SMILESC.C.C.C.CCC(CCCC=O)NC.CCC(CCCCN)NC.N.O.O=O.OO
InChIInChI=1S/C8H20N2.C8H17NO.4CH4.H3N.H2O2.O2.H2O/c1-3-8(10-2)6-4-5-7-9;1-3-8(9-2)6-4-5-7-10;;;;;;2*1-2;/h8,10H,3-7,9H2,1-2H3;7-9H,3-6H2,1-2H3;4*1H4;1H3;1-2H;;1H2
InChIKeyKSGFIRGCAOCHOY-UHFFFAOYSA-N
MW452.72 g/mol
LogP4.43
Rot. Bonds12

About azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate

azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate (PubChem CID 160716781) has the molecular formula C20H60N4O6 and a molecular weight of 452.72 g/mol. Its IUPAC name is azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate.

Molecular Properties

Compound Nameazane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate
PubChem CID160716781
Molecular FormulaC20H60N4O6
Molecular Weight452.72 g/mol
Exact Mass452.45
IUPAC Nameazane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate
SMILESC.C.C.C.CCC(CCCC=O)NC.CCC(CCCCN)NC.N.O.O=O.OO
InChIInChI=1S/C8H20N2.C8H17NO.4CH4.H3N.H2O2.O2.H2O/c1-3-8(10-2)6-4-5-7-9;1-3-8(9-2)6-4-5-7-10;;;;;;2*1-2;/h8,10H,3-7,9H2,1-2H3;7-9H,3-6H2,1-2H3;4*1H4;1H3;1-2H;;1H2
InChIKeyKSGFIRGCAOCHOY-UHFFFAOYSA-N
XLogP4.43
TPSA208.25 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 54.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate?
The IUPAC name of azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate (CID 160716781) is azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate.
What is the SMILES notation for azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate?
The canonical SMILES for azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate is C.C.C.C.CCC(CCCC=O)NC.CCC(CCCCN)NC.N.O.O=O.OO.
What is the InChIKey of azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate?
The InChIKey is KSGFIRGCAOCHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2.C8H17NO.4CH4.H3N.H2O2.O2.H2O/c1-3-8(10-2)6-4-5-7-9;1-3-8(9-2)6-4-5-7-10;;;;;;2*1-2;/h8,10H,3-7,9H2,1-2H3;7-9H,3-6H2,1-2H3;4*1H4;1H3;1-2H;;1H2.
What are the key properties of azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate?
azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate has a molecular weight of 452.72 g/mol, XLogP of 4.43, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;hydrogen peroxide;methane;5-(methylamino)heptanal;5-N-methylheptane-1,5-diamine;molecular oxygen;hydrate is sourced from PubChem (CID 160716781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).