azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate

C12H58La2N3O18- — CID 158169855

IUPACazane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate
SMILESC.C.C.CC.CC.CC.N.N.N.O.O.O.O.O.O.O.O.O.O=[C-]OOC(=O)OOC(=O)OO.[La].[La]
InChIInChI=1S/C3HO9.3C2H6.3CH4.2La.3H3N.9H2O/c4-1-8-10-3(6)12-11-2(5)9-7;3*1-2;;;;;;;;;;;;;;;;;/h7H;3*1-2H3;3*1H4;;;3*1H3;9*1H2/q-1;;;;;;;;;;;;;;;;;;;;
InChIKeyAQJIRBIYAVATIN-UHFFFAOYSA-N
MW810.41 g/mol
LogP-2.27
Rot. Bonds2

About azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate

azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate (PubChem CID 158169855) has the molecular formula C12H58La2N3O18- and a molecular weight of 810.41 g/mol. Its IUPAC name is azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate.

Molecular Properties

Compound Nameazane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate
PubChem CID158169855
Molecular FormulaC12H58La2N3O18-
Molecular Weight810.41 g/mol
Exact Mass810.18
IUPAC Nameazane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate
SMILESC.C.C.CC.CC.CC.N.N.N.O.O.O.O.O.O.O.O.O.O=[C-]OOC(=O)OOC(=O)OO.[La].[La]
InChIInChI=1S/C3HO9.3C2H6.3CH4.2La.3H3N.9H2O/c4-1-8-10-3(6)12-11-2(5)9-7;3*1-2;;;;;;;;;;;;;;;;;/h7H;3*1-2H3;3*1H4;;;3*1H3;9*1H2/q-1;;;;;;;;;;;;;;;;;;;;
InChIKeyAQJIRBIYAVATIN-UHFFFAOYSA-N
XLogP-2.27
TPSA506.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.41
LogP ≤ 5-2.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate?
The IUPAC name of azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate (CID 158169855) is azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate.
What is the SMILES notation for azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate?
The canonical SMILES for azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate is C.C.C.CC.CC.CC.N.N.N.O.O.O.O.O.O.O.O.O.O=[C-]OOC(=O)OOC(=O)OO.[La].[La].
What is the InChIKey of azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate?
The InChIKey is AQJIRBIYAVATIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HO9.3C2H6.3CH4.2La.3H3N.9H2O/c4-1-8-10-3(6)12-11-2(5)9-7;3*1-2;;;;;;;;;;;;;;;;;/h7H;3*1-2H3;3*1H4;;;3*1H3;9*1H2/q-1;;;;;;;;;;;;;;;;;;;;.
What are the key properties of azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate?
azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate has a molecular weight of 810.41 g/mol, XLogP of -2.27, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;carbonoperoxoyloxy oxomethoxy carbonate;ethane;lanthanum;methane;nonahydrate is sourced from PubChem (CID 158169855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).