Mrv1652306031609342D          

 44 48  0  0  0  0            999 V2000
   13.8095   -4.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5244    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    1.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295   -6.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3566   -6.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3572    1.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672   -6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -6.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0233    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8357   -5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246   -5.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586   -2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0173   -3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -3.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7542    0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4773   -5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -5.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9232   -2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7100   -3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2843   -0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9828   -4.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -4.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3671   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -2.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904   -3.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -3.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9652   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931   -3.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544   -1.3019    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5048   -1.3147    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3926   -3.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639   -3.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 31  2  0  0  0  0
 34  2  1  0  0  0  0
 34 32  2  0  0  0  0
 35 23  2  0  0  0  0
 36 24  2  0  0  0  0
 37 31  1  0  0  0  0
 37 35  1  0  0  0  0
 38 32  1  0  0  0  0
 38 36  1  0  0  0  0
 39 25  2  0  0  0  0
 39 35  1  0  0  0  0
 40 26  2  0  0  0  0
 40 36  1  0  0  0  0
 41 27  1  4  0  0  0
 41 37  2  0  0  0  0
 42 28  1  4  0  0  0
 42 38  2  0  0  0  0
 43 29  1  0  0  0  0
 43 33  1  0  0  0  0
 43 39  1  0  0  0  0
 44 30  1  0  0  0  0
 44 34  1  0  0  0  0
 44 40  1  0  0  0  0
M  CHG  2  41   1  42   1
M  END
> <DATABASE_ID>
CHEM045676

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2=[NH+]CCCCCCCCCC[NH+]=C3C=C(C)N(CCCCCCCCCCN1C1=CC=CC=C21)C1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C40H56N4/c1-33-31-37-35-23-15-17-25-39(35)43(33)29-21-13-9-5-6-10-14-22-30-44-34(2)32-38(36-24-16-18-26-40(36)44)42-28-20-12-8-4-3-7-11-19-27-41-37/h15-18,23-26,31-32H,3-14,19-22,27-30H2,1-2H3/p+2

> <INCHI_KEY>
ZFWYZPJOMMIRAM-UHFFFAOYSA-P

> <FORMULA>
C40H58N4

> <MOLECULAR_WEIGHT>
594.931

> <EXACT_MASS>
594.465050724

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.5274131322409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
39,42-dimethyl-1,12,20,31-tetraazapentacyclo[30.6.2.2^{12,19}.0^{13,18}.0^{33,38}]dotetraconta-13,15,17,19,31,33,35,37,39,41-decaene-20,31-diium

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
10.594964192

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.347949804179812

> <JCHEM_POLAR_SURFACE_AREA>
34.42

> <JCHEM_REFRACTIVITY>
216.77659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
39,42-dimethyl-1,12,20,31-tetraazapentacyclo[30.6.2.2^{12,19}.0^{13,18}.0^{33,38}]dotetraconta-13,15,17,19,31,33,35,37,39,41-decaene-20,31-diium

> <JCHEM_VEBER_RULE>
1

> <NAME>
bisdequalinium

> <CAS>
16776-40-2

$$$$