NP-MRD: Showing NP-Card for 1,17-Diamino-4,9,13-triazaheptadecane (NP0085234)

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Record Information

Version

2.0

Created at

2022-04-29 05:48:45 UTC

Updated at

2022-04-29 05:48:45 UTC

NP-MRD ID

NP0085234

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,17-Diamino-4,9,13-triazaheptadecane

Description

1,17-Diamino-4,9,13-triazaheptadecane, also known as n'-(3-aminopropyl)canavalmine, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. 1,17-Diamino-4,9,13-triazaheptadecane is a very strong basic compound (based on its pKa). Outside of the human body, 1,17-Diamino-4,9,13-triazaheptadecane has been detected, but not quantified in, pulses. 1,17-Diamino-4,9,13-triazaheptadecane is found in Canavalia gladiata . This could make 1,17-diamino-4,9,13-triazaheptadecane a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 53  0  0  0  0  0  0  0  0999 V2000
   -8.5583    1.6516   -0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4941    0.9272   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436    0.0515    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.7999   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    0.0058   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -0.8722   -1.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -1.3438    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -0.1989    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836    0.1306   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    1.2107   -0.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.1761    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    0.1660    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922    0.3820   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -0.7157   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -0.6010   -1.1017 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368    0.5093   -1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6829    0.3575   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949   -0.8835   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5262   -1.0562    0.7342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5686    2.6341   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4250    1.6523    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9991    0.3625   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970    1.6853   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5103    0.6414    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6205   -0.6578    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401   -1.4636   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.4844    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365    0.5279   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176    0.7456   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -1.6412   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -2.1764   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -1.7660    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    0.7030    0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.5531    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -0.7858   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.3364   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    2.1157   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    1.1767    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    2.1876    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    0.3057    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.8642    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    0.2850   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    1.3365   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   -0.5463    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -1.7256    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914   -1.4944   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2255    0.4940   -2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    1.4636   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    1.2677   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    0.2748    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548   -0.8468   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   -1.7892   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   -2.0674    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3499   -0.4307    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  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  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
M  END


  Mrv0541 05061311112D          

 19 18  0  0  0  0            999 V2000
    5.7671   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3381   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085234

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCNCCCNCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C14H35N5/c15-7-1-2-9-18-13-6-14-19-11-4-3-10-17-12-5-8-16/h17-19H,1-16H2

> <INCHI_KEY>
WLHDGVSIMKQJQP-UHFFFAOYSA-N

> <FORMULA>
C14H35N5

> <MOLECULAR_WEIGHT>
273.4612

> <EXACT_MASS>
273.289246145

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.356568721445896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminobutyl)[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amine

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-1.2410886210000003

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA_STRONGEST_BASIC>
11.243030686937471

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
84.79260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-aminobutyl)[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.765  -6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.432  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.572  -6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.238  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.097  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.099  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.098  -6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.905  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.096  -6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.573  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.431  -6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.763  -6.105   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      13.433  -6.105   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0     -10.574  -6.105   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -5.239  -6.105   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.764  -5.335   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       1.429  -5.335   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    8   12                                                       
CONECT    6   13   14                                                       
CONECT    7    1   15                                                       
CONECT    8    5   16                                                       
CONECT    9    2   18                                                       
CONECT   10    3   17                                                       
CONECT   11    4   19                                                       
CONECT   12    5   17                                                       
CONECT   13    6   18                                                       
CONECT   14    6   19                                                       
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17   10   12                                                       
CONECT   18    9   13                                                       
CONECT   19   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Value	Source
N'-(3-aminopropyl)canavalmine	HMDB

Chemical Formula

C₁₄H₃₅N₅

Average Mass

273.4612 Da

Monoisotopic Mass

273.28925 Da

IUPAC Name

(4-aminobutyl)[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amine

Traditional Name

(4-aminobutyl)[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amine

CAS Registry Number

Not Available

SMILES

NCCCCNCCCNCCCCNCCCN

InChI Identifier

InChI=1S/C14H35N5/c15-7-1-2-9-18-13-6-14-19-11-4-3-10-17-12-5-8-16/h17-19H,1-16H2

InChI Key

WLHDGVSIMKQJQP-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Canavalia gladiata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
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	-0.02	ALOGPS
logP	-1.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	11.24	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	84.79 m³·mol⁻¹	ChemAxon
Polarizability	36.36 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

HMDB0039492

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019098

KNApSAcK ID

Not Available

Chemspider ID

8440808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10265329

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1,17-Diamino-4,9,13-triazaheptadecane (NP0085234)

MOL for NP0085234 (1,17-Diamino-4,9,13-triazaheptadecane)

3D MOL for NP0085234 (1,17-Diamino-4,9,13-triazaheptadecane)

3D SDF for NP0085234 (1,17-Diamino-4,9,13-triazaheptadecane)

3D-SDF for NP0085234 (1,17-Diamino-4,9,13-triazaheptadecane)

PDB for NP0085234 (1,17-Diamino-4,9,13-triazaheptadecane)

3D PDB for NP0085234 (1,17-Diamino-4,9,13-triazaheptadecane)

SMILES for NP0085234 (1,17-Diamino-4,9,13-triazaheptadecane)

INCHI for NP0085234 (1,17-Diamino-4,9,13-triazaheptadecane)

Structure for NP0085234 (1,17-Diamino-4,9,13-triazaheptadecane)

3D Structure for NP0085234 (1,17-Diamino-4,9,13-triazaheptadecane)