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Showing NP-Card for N-Isobutyloctadeca-trans-2-trans-4-dienamide (NP0046952)

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Record Information
Version2.0
Created at2022-03-17 20:32:12 UTC
Updated at2022-03-17 20:32:12 UTC
NP-MRD IDNP0046952
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Isobutyloctadeca-trans-2-trans-4-dienamide
DescriptionN-Isobutyloctadeca-trans-2-trans-4-dienamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, N-isobutyloctadeca-trans-2-trans-4-dienamide is considered to be a fatty amide lipid molecule. N-Isobutyloctadeca-trans-2-trans-4-dienamide is found in Piper guineense, Piper longum, Piper nigrum, Piper retrofractum and Piper sarmentosum. N-Isobutyloctadeca-trans-2-trans-4-dienamide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046952 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)


  Mrv1533007131513472D          

 28 27  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  4  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
Download

3D MOL for NP0046952 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

Download
3D SDF for NP0046952 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)

  Mrv1533007131513472D          

 28 27  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  4  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])C(O)=NCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16+,19-18+

> <INCHI_KEY>
QQCGKIZHTJLRNN-NBRVCOCJSA-N

> <FORMULA>
C22H41NO

> <MOLECULAR_WEIGHT>
335.576

> <EXACT_MASS>
335.318814944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.73822382821726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienimidic acid

> <ALOGPS_LOGP>
8.61

> <JCHEM_LOGP>
7.621676673737281

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.435379456693259

> <JCHEM_PKA_STRONGEST_BASIC>
7.3889876815261015

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
109.4803

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046952 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)
Download
PDB for NP0046952 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.890   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.556   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.223   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.556   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.555   7.438   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      32.889   6.668   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      31.555   8.978   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      26.220   8.978   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      27.554   5.128   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      28.888   8.978   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      30.222   5.128   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4    1    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   25                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   22   28                                                  
CONECT   20   21   23                                                       
CONECT   21    2    3   20                                                  
CONECT   22   19   23   24                                                  
CONECT   23   20   22                                                       
CONECT   24   22                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

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3D PDB for NP0046952 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)
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SMILES for NP0046952 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)
[H]\C(CCCCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])C(O)=NCC(C)C
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INCHI for NP0046952 (N-Isobutyloctadeca-trans-2-trans-4-dienamide)
InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16+,19-18+
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H41NO
Average Mass335.5760 Da
Monoisotopic Mass335.31881 Da
IUPAC Name(2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienimidic acid
Traditional Name(2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienimidic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])C(O)=NCC(C)C
InChI Identifier
InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16+,19-18+
InChI KeyQQCGKIZHTJLRNN-NBRVCOCJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Piper guineenseLOTUS Database
Piper longumLOTUS Database
Piper nigrumLOTUS Database
Piper nigrum L.FooDB
Piper retrofractumLOTUS Database
Piper sarmentosumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty amides  
Direct ParentN-acyl amines  
Alternative Parents
Substituents
  • N-acyl-amine
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP8.61ALOGPS
logP7.62ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)5.44ChemAxon
pKa (Strongest Basic)7.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity109.48 m³·mol⁻¹ChemAxon
Polarizability45.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006647  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9974234  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available