Mrv0541 02241205202D          

 12  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.2375    0.0000    0.0000 Al  0  3  0  0  0  2  0  0  0  0  0  0
    1.1550   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7514   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  4   1   1   2   1   7  -1  12  -1
M  END
> <DATABASE_ID>
T3D1531

> <DATABASE_NAME>
t3db

> <SMILES>
[Na+].[AlH2+].COCC[O-].COCC[O-]

> <INCHI_IDENTIFIER>
InChI=1S/2C3H7O2.Al.Na.2H/c2*1-5-3-2-4;;;;/h2*2-3H2,1H3;;;;/q2*-1;2*+1;;

> <INCHI_KEY>
XJIQVZMZXHEYOY-UHFFFAOYSA-N

> <FORMULA>
C6H16AlNaO4

> <MOLECULAR_WEIGHT>
202.1601

> <EXACT_MASS>
202.076167116

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.814649478925283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
alumanylium sodium bis(2-methoxyethan-1-olate)

> <JCHEM_LOGP>
-0.5655525769999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122038740886559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745420254736219

> <JCHEM_POLAR_SURFACE_AREA>
32.29

> <JCHEM_REFRACTIVITY>
29.8551

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
alumanylium sodium bis(2-methoxyethanolate)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1531

> <NAME>
Sodium bis(2-methoxyethoxy)aluminumhydride

> <CAS>
22722-98-1

> <SYNONYMS>
Dihydrobis(2-methoxyethoxy)aluminate; Sodium dihydridobis(2-methoxyethanolato)aluminate(1-); Vitride

> <TYPES>
Organic Compound; Aluminum Compound; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

$$$$