Mrv1572004221604582D          

 21 18  0  0  0  0            999 V2000
   -2.3220    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4654   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1798    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943   -0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018590

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(O)(=O)=O.CCCCCC(C)N.CCCCCC(C)N

> <INCHI_IDENTIFIER>
InChI=1S/2C7H17N.H2O4S/c2*1-3-4-5-6-7(2)8;1-5(2,3)4/h2*7H,3-6,8H2,1-2H3;(H2,1,2,3,4)

> <INCHI_KEY>
XKUUMWKWUZRRPD-UHFFFAOYSA-N

> <FORMULA>
C14H36N2O4S

> <MOLECULAR_WEIGHT>
328.51

> <EXACT_MASS>
328.239578821

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
15.626313725563094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(heptan-2-amine); sulfuric acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.004152504

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.430856124035103

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
37.413199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfuric acid; bis(tuaminoheptane)

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Aminoheptane sulfate

> <CAS>
6411-75-2

$$$$