azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate

C13H72N4O13 — CID 161349818

IUPACazane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate
SMILESC.C.C.C.C.C.C.C.C.C.N.N.N.N.O.O.O.O.O.O.O.O=C=O.O=C=O.O=C=O.[H][2H].[H][2H].[H][2H]
InChIInChI=1S/3CO2.10CH4.4H3N.7H2O.3H2/c3*2-1-3;;;;;;;;;;;;;;;;;;;;;;;;/h;;;10*1H4;4*1H3;7*1H2;3*1H/i;;;;;;;;;;;;;;;;;;;;;;;;3*1+1
InChIKeyACSCEZNMJPXXIR-MWBBRLSNSA-N
MW495.75 g/mol
LogP0.22
Rot. Bonds

About azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate

azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate (PubChem CID 161349818) has the molecular formula C13H72N4O13 and a molecular weight of 495.75 g/mol. Its IUPAC name is azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate.

Molecular Properties

Compound Nameazane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate
PubChem CID161349818
Molecular FormulaC13H72N4O13
Molecular Weight495.75 g/mol
Exact Mass495.53
IUPAC Nameazane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate
SMILESC.C.C.C.C.C.C.C.C.C.N.N.N.N.O.O.O.O.O.O.O.O=C=O.O=C=O.O=C=O.[H][2H].[H][2H].[H][2H]
InChIInChI=1S/3CO2.10CH4.4H3N.7H2O.3H2/c3*2-1-3;;;;;;;;;;;;;;;;;;;;;;;;/h;;;10*1H4;4*1H3;7*1H2;3*1H/i;;;;;;;;;;;;;;;;;;;;;;;;3*1+1
InChIKeyACSCEZNMJPXXIR-MWBBRLSNSA-N
XLogP0.22
TPSA462.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.75
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 158599748
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Frequently Asked Questions

What is the IUPAC name of azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate?
The IUPAC name of azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate (CID 161349818) is azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate.
What is the SMILES notation for azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate?
The canonical SMILES for azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate is C.C.C.C.C.C.C.C.C.C.N.N.N.N.O.O.O.O.O.O.O.O=C=O.O=C=O.O=C=O.[H][2H].[H][2H].[H][2H].
What is the InChIKey of azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate?
The InChIKey is ACSCEZNMJPXXIR-MWBBRLSNSA-N. The full InChI is InChI=1S/3CO2.10CH4.4H3N.7H2O.3H2/c3*2-1-3;;;;;;;;;;;;;;;;;;;;;;;;/h;;;10*1H4;4*1H3;7*1H2;3*1H/i;;;;;;;;;;;;;;;;;;;;;;;;3*1+1.
What are the key properties of azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate?
azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate has a molecular weight of 495.75 g/mol, XLogP of 0.22, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tris(carbon dioxide);deuterium monohydride;methane;heptahydrate is sourced from PubChem (CID 161349818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).