NP-MRD: Showing NP-Card for methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine (NP0219832)

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Record Information

Version

1.0

Created at

2022-09-05 20:57:38 UTC

Updated at

2022-09-05 20:57:38 UTC

NP-MRD ID

NP0219832

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine

Description

Methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161508492D          

 29 28  0  0  0  0            999 V2000
    1.6338    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    3.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    6.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786    6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731    6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    7.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    7.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5694    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    8.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    9.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    7.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    4.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    3.7428    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  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
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 15 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END


  Mrv1533004161508492D          

 29 28  0  0  0  0            999 V2000
    1.6338    3.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    3.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117    5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    6.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786    6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731    6.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    6.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    7.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620    7.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5694    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    8.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    9.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749    7.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5878    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    4.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    4.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    3.7428    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  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
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 15 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219832

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC=C)CC(CC(CC(OC)C(C)=CC(C)=CCC(C)N=C)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H43NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,5,11,13,15-17H2,2-4,6-9H3

> <INCHI_KEY>
WPQAECFNCNCTGZ-UHFFFAOYSA-N

> <FORMULA>
C24H43NO4

> <MOLECULAR_WEIGHT>
409.611

> <EXACT_MASS>
409.319208869

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.83008884342314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
3.266708782

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.697231536275186

> <JCHEM_POLAR_SURFACE_AREA>
49.28

> <JCHEM_REFRACTIVITY>
123.00449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       3.050   6.346   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.159   7.414   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.790   8.909   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.200   8.268   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.279   8.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.899   9.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.379   9.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.489  10.617   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.968  10.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.078  11.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.557  10.831   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.927   9.336   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.818   8.268   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.667  11.898   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.147  11.471   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.256  12.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.736  12.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.846  13.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.476  14.675   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.996  15.102   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      18.585  15.743   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      18.216  17.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.886  14.034   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.297  13.393   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.338   8.695   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.228   7.627   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.749   8.054   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.639   6.987   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   17                                                            
CONECT   25   15                                                            
CONECT   26   10   27                                                       
CONECT   27   26                                                            
CONECT   28    8   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₃NO₄

Average Mass

409.6110 Da

Monoisotopic Mass

409.31921 Da

IUPAC Name

methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine

Traditional Name

methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine

CAS Registry Number

Not Available

SMILES

COC(CC=C)CC(CC(CC(OC)C(C)=CC(C)=CCC(C)N=C)OC)OC

InChI Identifier

InChI=1S/C24H43NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12,14,20-24H,1,5,11,13,15-17H2,2-4,6-9H3

InChI Key

WPQAECFNCNCTGZ-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 dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Dialkyl ether
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.69	ALOGPS
logP	3.27	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	9.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.28 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	123 m³·mol⁻¹	ChemAxon
Polarizability	49.83 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine (NP0219832)

MOL for NP0219832 (methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine)

3D MOL for NP0219832 (methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine)

3D SDF for NP0219832 (methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine)

3D-SDF for NP0219832 (methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine)

PDB for NP0219832 (methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine)

3D PDB for NP0219832 (methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine)

SMILES for NP0219832 (methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine)

INCHI for NP0219832 (methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine)

Structure for NP0219832 (methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine)

3D Structure for NP0219832 (methylidene(8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-4,6,16-trien-2-yl)amine)