NP-MRD: Showing NP-Card for 11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium (NP0317359)

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Record Information

Version

2.0

Created at

2022-09-11 17:12:23 UTC

Updated at

2022-09-11 17:12:23 UTC

NP-MRD ID

NP0317359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium

Description

AC1MQI3S belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. AC1MQI3S is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 46  0  0  0  0  0  0  0  0999 V2000
   -2.0689   -0.8610    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.2652   -0.0305 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2101   -1.1658   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    0.9899    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156    2.1917    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    1.9122    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    2.7900    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    2.5080    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    1.3138    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.4352    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    0.7111   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -0.1230   -0.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5879   -1.4052   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.6553   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -2.8446   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543   -3.1874   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -2.3537   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -1.1447   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -0.8205   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    1.3244    1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    2.6605    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    3.1829    2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.3942    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -1.9415    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -0.6949    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -1.2387   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -2.2058   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -0.8118   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    1.0848   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    0.9672    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    2.9944    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    2.6391   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    3.7340    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    0.4833   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -1.5270   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -2.2884   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -3.5548   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -4.1412   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -2.6315   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -0.5496    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8406    3.1265    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    2.7570    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12  2  1  0
 19 14  1  0
 11  6  1  0
 22  8  1  0
 19 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
 21 41  1  0
 21 42  1  0
 12 34  1  6
 13 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  CHG  1   2   1
M  END


  Mrv1533004251512102D          

 22 26  0  0  0  0            999 V2000
    1.6131   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    2.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 13 22  2  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
NP0317359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+]1(C)CCC2=CC3=C(OCO3)C3=C2C1CC1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C19H20NO2/c1-20(2)8-7-13-10-16-19(22-11-21-16)18-14-6-4-3-5-12(14)9-15(20)17(13)18/h3-6,10,15H,7-9,11H2,1-2H3/q+1

> <INCHI_KEY>
NXTWYDPQNKVDLP-UHFFFAOYSA-N

> <FORMULA>
C19H20NO2

> <MOLECULAR_WEIGHT>
294.373

> <EXACT_MASS>
294.148855308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.290562012020935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.837691121138412

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.753454402421466

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
97.7068

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       3.011  -1.950   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       4.991  -1.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.655   6.126   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.186   6.287   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.813   4.880   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   21                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    2   22                                                  
CONECT   22   21    6   13                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀NO₂

Average Mass

294.3730 Da

Monoisotopic Mass

294.14886 Da

IUPAC Name

11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium

Traditional Name

11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium

CAS Registry Number

Not Available

SMILES

C[N+]1(C)CCC2=CC3=C(OCO3)C3=C2C1CC1=CC=CC=C31

InChI Identifier

InChI=1S/C19H20NO2/c1-20(2)8-7-13-10-16-19(22-11-21-16)18-14-6-4-3-5-12(14)9-15(20)17(13)18/h3-6,10,15H,7-9,11H2,1-2H3/q+1

InChI Key

NXTWYDPQNKVDLP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
Naphthalene
Quinoline
Tetrahydroisoquinoline
Benzodioxole
Aralkylamine
Benzenoid
Tetraalkylammonium salt
Quaternary ammonium salt
Azacycle
Organoheterocyclic compound
Oxacycle
Acetal
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.09	ALOGPS
logP	-0.84	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	97.71 m³·mol⁻¹	ChemAxon
Polarizability	33.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

3452141

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium (NP0317359)

MOL for NP0317359 (11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium)

3D MOL for NP0317359 (11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium)

3D SDF for NP0317359 (11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium)

3D-SDF for NP0317359 (11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium)

PDB for NP0317359 (11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium)

3D PDB for NP0317359 (11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium)

SMILES for NP0317359 (11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium)

INCHI for NP0317359 (11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium)

Structure for NP0317359 (11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium)

3D Structure for NP0317359 (11,11-dimethyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-ium)