Mrv0541 10291415452D          

 17 16  0  0  0  0            999 V2000
   -0.5539    0.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    0.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    0.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195    0.6558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7340    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4484    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1628    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8773    0.6558    0.0000 N   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
  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:83546

> <NAME>
caldopentamine

> <DEFINITION>
A polyazaalkane that is the 1,5,9,13,17-pentaaza derivative of heptodecane.

> <STAR>
3

> <SYNONYM>
Tetratrimethylenepentamine; tetrapropylenepentamine

> <IUPAC_NAME>
N-(3-aminopropyl)-N'-{3-[(3-aminopropyl)amino]propyl}propane-1,3-diamine

> <FORMULA>
C12H31N5

> <MASS>
245.40800

> <MONOISOTOPIC_MASS>
245.25795

> <CHARGE>
0

> <SMILES>
NCCCNCCCNCCCNCCCN

> <INCHI>
InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2

> <INCHIKEY>
BELZJFWUNQWBES-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
13274-42-5

> <REAXYS_REGISTRY_NUMBER>
1933707

> <CHEMIDPLUS>
13274-42-5

> <METACYC_ACCESSION>
CPD-13491

> <PUBMED_CITATION>
19659728; 21318868; 23700086; 7107617

$$$$