Mrv1572004191601192D          

 20 18  0  0  0  0            999 V2000
   -5.2692    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    0.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -0.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    0.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2102    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7977   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2102   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
CHEM004380

> <DATABASE_NAME>
chemdb

> <SMILES>
CC([O-])=O.CCCCCCCCCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4)/p-1

> <INCHI_KEY>
YIKWKLYQRFRGPM-UHFFFAOYSA-M

> <FORMULA>
C15H32N3O2

> <MOLECULAR_WEIGHT>
286.441

> <EXACT_MASS>
286.250000862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
30.426004287448983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-dodecylguanidine acetate

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.9212187186666663

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.265241331694245

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
81.315

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodine acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dodecylguanidine monoacetate

> <CAS>
2439-10-3

> <SYNONYMS>
Dodine; Guanidine, N-dodecyl-, acetate (1:1)

$$$$