Mrv1652306031608462D          

 21 16  0  0  0  0            999 V2000
   -1.3200   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    0.1429    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.5121   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496    0.1429    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    8.3443   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8193    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1693   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4068    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818    0.1429    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3200   -3.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -3.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -2.9360    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.6300   -3.0789    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  CHG  5   5  -1  10  -1  15  -1  20  -1  21   4
M  END
> <DATABASE_ID>
CHEM045023

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ti+4].CC[N-]CC.CC[N-]CC.CC[N-]CC.CC[N-]CC

> <INCHI_IDENTIFIER>
InChI=1S/4C4H10N.Ti/c4*1-3-5-4-2;/h4*3-4H2,1-2H3;/q4*-1;+4

> <INCHI_KEY>
VJDVOZLYDLHLSM-UHFFFAOYSA-N

> <FORMULA>
C16H40N4Ti

> <MOLECULAR_WEIGHT>
336.391

> <EXACT_MASS>
336.273239

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
9.466452708287608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
titanium(4+) ion tetrakis(diethylazanide)

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
0.5207374376666667

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.581739743143222

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.5906

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
titanium(4+) ion tetrakis(diethylazanide)

> <JCHEM_VEBER_RULE>
1

> <NAME>
tetrakis(diethylamino)titanium

> <CAS>
4419-47-0

$$$$