NP-MRD: Showing NP-Card for 1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide (NP0213224)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 12:08:39 UTC

Updated at

2022-09-05 12:08:39 UTC

NP-MRD ID

NP0213224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052214082D          

 39 41  0  0  0  0            999 V2000
   -0.1799   -2.5485    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6100   -1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   -0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954    2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0165   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1927   -1.0823    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0156   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3768   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9150   -2.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0921   -2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309   -1.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895   -3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   -4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064   -4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -5.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -5.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -5.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -5.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -5.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -5.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -4.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -2.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4 39  1  0  0  0  0
M  CHG  2   1  -1  19   1
M  END


  Mrv1652309052214082D          

 39 41  0  0  0  0            999 V2000
   -0.1799   -2.5485    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6100   -1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   -0.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954    2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2280    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0165   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1927   -1.0823    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0156   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3768   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9150   -2.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0921   -2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309   -1.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895   -3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   -4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064   -4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -5.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047   -5.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -5.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -5.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798   -5.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -5.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -4.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448   -2.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  7  8  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  1 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4 39  1  0  0  0  0
M  CHG  2   1  -1  19   1
M  END
> <DATABASE_ID>
NP0213224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1N2CCCCCCCCCCCCCC3=C[N+](CCCCCCCCCCCCCCC1=CC=[C-]2)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N2/c1-2-6-10-14-18-22-30-38-32-25-29-37(35-38)27-21-17-13-9-5-3-7-11-15-19-23-31-39-33-24-28-36(34-39)26-20-16-12-8-4-1/h24-25,28-29,32,35H,1-23,26-27,30-31,34H2

> <INCHI_KEY>
LLLXHLFRNDXRJO-UHFFFAOYSA-N

> <FORMULA>
C37H62N2

> <MOLECULAR_WEIGHT>
534.917

> <EXACT_MASS>
534.491300004

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.0906368866741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,19lambda5-diazatricyclo[32.3.1.1^{15,19}]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide

> <JCHEM_LOGP>
7.693501664861587

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.313101281560861

> <JCHEM_POLAR_SURFACE_AREA>
7.12

> <JCHEM_REFRACTIVITY>
173.22429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,19lambda5-diazatricyclo[32.3.1.1^{15,19}]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.336  -4.757   0.000  0.00  0.00           C-1
HETATM    2  C   UNK     0      -1.139  -3.443   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.402  -2.091   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.138  -2.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.525  -0.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.196   1.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.118   2.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.257   3.491   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.571   4.293   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.013   4.833   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.532   5.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.071   5.055   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.576   4.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.993   4.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.269   3.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.359   2.174   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.223   0.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.831  -0.516   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      17.160  -2.020   0.000  0.00  0.00           N+1
HETATM   20  C   UNK     0      18.696  -2.129   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.370  -3.513   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.508  -4.789   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.972  -4.681   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.298  -3.296   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.407  -6.522   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.607  -7.838   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.572  -8.978   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.340  -9.902   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.955 -10.577   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.468 -10.977   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.932 -11.088   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.403 -10.907   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.936 -10.439   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.583  -9.702   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.395  -8.723   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.413  -7.536   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.674  -6.185   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       1.204  -4.719   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.940  -3.367   0.000  0.00  0.00           C+0
CONECT    1    2   38                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    1   39                                                  
CONECT   39   38    4                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₂N₂

Average Mass

534.9170 Da

Monoisotopic Mass

534.49130 Da

IUPAC Name

1,19lambda5-diazatricyclo[32.3.1.1^{15,19}]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide

Traditional Name

1,19lambda5-diazatricyclo[32.3.1.1^{15,19}]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide

CAS Registry Number

Not Available

SMILES

C1N2CCCCCCCCCCCCCC3=C[N+](CCCCCCCCCCCCCCC1=CC=[C-]2)=CC=C3

InChI Identifier

InChI=1S/C37H62N2/c1-2-6-10-14-18-22-30-38-32-25-29-37(35-38)27-21-17-13-9-5-3-7-11-15-19-23-31-39-33-24-28-36(34-39)26-20-16-12-8-4-1/h24-25,28-29,32,35H,1-23,26-27,30-31,34H2

InChI Key

LLLXHLFRNDXRJO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.69	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	7.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	173.22 m³·mol⁻¹	ChemAxon
Polarizability	71.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide (NP0213224)

MOL for NP0213224 (1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide)

3D MOL for NP0213224 (1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide)

3D SDF for NP0213224 (1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide)

3D-SDF for NP0213224 (1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide)

PDB for NP0213224 (1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide)

3D PDB for NP0213224 (1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide)

SMILES for NP0213224 (1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide)

INCHI for NP0213224 (1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide)

Structure for NP0213224 (1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide)

3D Structure for NP0213224 (1,19λ⁵-diazatricyclo[32.3.1.1¹⁵,¹⁹]nonatriaconta-15(39),16,18,34,36-pentaen-19-ylium-37-ide)