NP-MRD: Showing NP-Card for Nicotine ditartrate (NP0138814)

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Record Information

Version

1.0

Created at

2022-06-29 19:18:17 UTC

Updated at

2022-06-29 19:18:17 UTC

NP-MRD ID

NP0138814

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nicotine ditartrate

Description

Nicotine ditartrate belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. It was first documented in 2009 (PMID: 19651654). Based on a literature review a significant number of articles have been published on Nicotine ditartrate (PMID: 31394140) (PMID: 21566343) (PMID: 19571743) (PMID: 19368843).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221182D          

 32 31  0  0  0  0            999 V2000
    1.1183    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    0.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.7084    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
   -1.2769    1.0539    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -0.3740    1.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.0219    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -0.7517   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -0.6005   -1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -0.8811   -0.0047 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1078   -0.1983    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    0.3066   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    0.9447   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    1.0939    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.6006    1.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -0.0257    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    1.8057   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    0.6606   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.5742    0.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.4968   -0.6245 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3902   -1.6251   -0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -0.7756    0.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5173   -0.9186    1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    0.2922   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    0.5141   -1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.0553    0.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355   -0.4500    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    0.1686    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    1.5057    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -0.5175   -0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2785   -1.8735   -0.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -0.5420   -0.5562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9345   -1.2229    0.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.7845   -0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    1.5209   -1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    1.1943    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    1.2881    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    1.3992   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    1.6116    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -2.1190    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -0.6230    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.6344   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    0.1789   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    0.3947   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.3798   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.9667    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    0.1778   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    1.3363   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257    1.5973    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546   -0.4075    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    1.1674    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.3556   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -2.0529   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -1.7416   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -0.1441    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    2.0410    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    2.1894    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.0612   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -2.2123    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -1.1106   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -1.0381    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182    1.6645    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  1  0
 14 13  2  0
 18 20  1  0
 20 22  1  0
 20 21  2  0
 29 28  1  0
 28 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 23  2  0
 28 30  1  0
 30 32  1  0
 30 31  2  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  6  2  1  0
  8  7  1  0
 19 51  1  0
 18 50  1  6
 16 48  1  6
 17 49  1  0
 15 47  1  0
 22 52  1  0
 29 57  1  0
 28 56  1  6
 26 54  1  6
 27 55  1  0
 25 53  1  0
 32 58  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
 12 46  1  0
 10 45  1  0
  9 44  1  0
  8 43  1  0
M  END


  Mrv1652306292221182D          

 32 31  0  0  0  0            999 V2000
    1.1183    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    0.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1260    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.7084    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(C(O)C(O)=O)C(O)=O.OC(C(O)C(O)=O)C(O)=O.CN1CCCC1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2.2C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)

> <INCHI_KEY>
RFEJUZJILGIRHQ-UHFFFAOYSA-N

> <FORMULA>
C18H26N2O12

> <MOLECULAR_WEIGHT>
462.408

> <EXACT_MASS>
462.148574285

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
18.625373667084133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(2,3-dihydroxybutanedioic acid); 3-(1-methylpyrrolidin-2-yl)pyridine

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
1.1625346926666664

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.57718555213823

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
49.655

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis((.+-.)-tartaric acid); nicotine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       2.088   1.934   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.088   0.394   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.333  -0.511   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.858  -1.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.318  -1.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.842  -0.511   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.623  -0.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.767  -1.066   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.232  -0.590   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.552   0.917   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.408   1.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.943   1.471   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.634   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.301  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.967   0.385   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.633  -0.385   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.967   1.925   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.301  -1.925   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.968  -0.385   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.302   0.385   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.968  -1.925   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.634   1.925   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.667  -6.596   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.667  -7.366   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.001  -6.596   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.334  -7.366   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.001  -5.056   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.667  -8.906   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.001  -7.366   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.334  -6.596   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.001  -8.906   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.667  -5.056   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   14   19   22                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   13                                                            
CONECT   23   24   29   32                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   23                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Value	Source
Nicotine ditartric acid	Generator

Chemical Formula

C₁₈H₂₆N₂O₁₂

Average Mass

462.4080 Da

Monoisotopic Mass

462.14857 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

65-31-6

SMILES

OC(C(O)C(O)=O)C(O)=O.OC(C(O)C(O)=O)C(O)=O.CN1CCCC1C1=CN=CC=C1

InChI Identifier

InChI=1S/C10H14N2.2C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)

InChI Key

RFEJUZJILGIRHQ-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 pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyrrolidinylpyridines

Direct Parent

Pyrrolidinylpyridines

Alternative Parents

Substituents

Pyrrolidinylpyridine
Alkaloid or derivatives
Beta-hydroxy acid
Aralkylamine
Sugar acid
Short-chain hydroxy acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Fatty acid
N-alkylpyrrolidine
Heteroaromatic compound
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8609894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10434468

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Casarrubea M, Pierucci M, Aiello S, Cassar D, Deidda G, Crescimanno G, Di Giovanni G: Effects of chronic nicotine on the temporal structure of anxiety-related behavior in rats tested in hole-board. Prog Neuropsychopharmacol Biol Psychiatry. 2020 Jan 10;96:109731. doi: 10.1016/j.pnpbp.2019.109731. Epub 2019 Aug 5. [PubMed:31394140 ]
Onoue S, Yamamoto N, Seto Y, Yamada S: Pharmacokinetic study of nicotine and its metabolite cotinine to clarify possible association between smoking and voiding dysfunction in rats using UPLC/ESI-MS. Drug Metab Pharmacokinet. 2011;26(4):416-22. doi: 10.2133/dmpk.dmpk-11-rg-019. Epub 2011 May 12. [PubMed:21566343 ]
Coddou C, Bravo E, Eugenin J: Alterations in cholinergic sensitivity of respiratory neurons induced by pre-natal nicotine: a mechanism for respiratory dysfunction in neonatal mice. Philos Trans R Soc Lond B Biol Sci. 2009 Sep 12;364(1529):2527-35. doi: 10.1098/rstb.2009.0078. [PubMed:19651654 ]
Coolon RA, Cain ME: Individual differences in response to novelty and the conditioned locomotor effects of nicotine. Behav Pharmacol. 2009 Jul;20(4):322-9. doi: 10.1097/FBP.0b013e32832f0176. [PubMed:19571743 ]
Decamp E, Schneider JS: Interaction between nicotinic and dopaminergic therapies on cognition in a chronic Parkinson model. Brain Res. 2009 Mar 25;1262:109-14. doi: 10.1016/j.brainres.2009.01.028. Epub 2009 Feb 7. [PubMed:19368843 ]

Showing NP-Card for Nicotine ditartrate (NP0138814)

MOL for NP0138814 (Nicotine ditartrate)

3D MOL for NP0138814 (Nicotine ditartrate)

3D SDF for NP0138814 (Nicotine ditartrate)

3D-SDF for NP0138814 (Nicotine ditartrate)

PDB for NP0138814 (Nicotine ditartrate)

3D PDB for NP0138814 (Nicotine ditartrate)

SMILES for NP0138814 (Nicotine ditartrate)

INCHI for NP0138814 (Nicotine ditartrate)

Structure for NP0138814 (Nicotine ditartrate)

3D Structure for NP0138814 (Nicotine ditartrate)