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Showing NP-Card for n-methyl-n-[(9e)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine (NP0287029)

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Record Information
Version2.0
Created at2022-09-09 15:53:44 UTC
Updated at2022-09-09 15:53:44 UTC
NP-MRD IDNP0287029
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-methyl-n-[(9e)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine
DescriptionHachijodine G belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on Hachijodine G.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0287029 (n-methyl-n-[(9e)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine)


  Mrv1652309092217532D          

 25 25  0  0  0  0            999 V2000
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    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  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  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  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
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3D MOL for NP0287029 (n-methyl-n-[(9e)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine)

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3D SDF for NP0287029 (n-methyl-n-[(9e)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine)

  Mrv1652309092217532D          

 25 25  0  0  0  0            999 V2000
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    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  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  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  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(O)CCCCCCCC\C=C\C#CCCCCC1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N2O/c1-24(25)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-22-18-16-19-23-21-22/h2,4,16,18-19,21,25H,3,5,7,9-15,17,20H2,1H3/b4-2+

> <INCHI_KEY>
IXAXUAYBGJMYKW-DUXPYHPUSA-N

> <FORMULA>
C22H34N2O

> <MOLECULAR_WEIGHT>
342.527

> <EXACT_MASS>
342.267113723

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.31112540328596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-N-[(9E)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine

> <JCHEM_LOGP>
5.667481983666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.937409777756564

> <JCHEM_PKA_STRONGEST_BASIC>
5.589702748452673

> <JCHEM_POLAR_SURFACE_AREA>
36.36

> <JCHEM_REFRACTIVITY>
108.56069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-[(9E)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0287029 (n-methyl-n-[(9e)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine)
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PDB for NP0287029 (n-methyl-n-[(9e)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.667 -21.560   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -2.667 -23.100   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      20.005 -14.630   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      18.672 -15.400   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
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                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

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3D PDB for NP0287029 (n-methyl-n-[(9e)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine)
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SMILES for NP0287029 (n-methyl-n-[(9e)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine)
CN(O)CCCCCCCC\C=C\C#CCCCCC1=CC=CN=C1
Download
INCHI for NP0287029 (n-methyl-n-[(9e)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine)
InChI=1S/C22H34N2O/c1-24(25)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-22-18-16-19-23-21-22/h2,4,16,18-19,21,25H,3,5,7,9-15,17,20H2,1H3/b4-2+
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SynonymsNot Available
Chemical FormulaC22H34N2O
Average Mass342.5270 Da
Monoisotopic Mass342.26711 Da
IUPAC NameN-methyl-N-[(9E)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine
Traditional NameN-methyl-N-[(9E)-16-(pyridin-3-yl)hexadec-9-en-11-yn-1-yl]hydroxylamine
CAS Registry NumberNot Available
SMILES
CN(O)CCCCCCCC\C=C\C#CCCCCC1=CC=CN=C1
InChI Identifier
InChI=1S/C22H34N2O/c1-24(25)20-15-13-11-9-7-5-3-2-4-6-8-10-12-14-17-22-18-16-19-23-21-22/h2,4,16,18-19,21,25H,3,5,7,9-15,17,20H2,1H3/b4-2+
InChI KeyIXAXUAYBGJMYKW-DUXPYHPUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassNot Available
Direct ParentPyridines and derivatives  
Alternative Parents
Substituents
  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • N-organohydroxylamine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.67ChemAxon
pKa (Strongest Acidic)15.94ChemAxon
pKa (Strongest Basic)5.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area36.36 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity108.56 m³·mol⁻¹ChemAxon
Polarizability44.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102369794  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]