Marvin  04190710372D          

 10 12  0  0  0  0            999 V2000
    2.7206    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    2.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    0.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206    0.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    0.3940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  1  8  1  0  0  0  0
  8  2  1  0  0  0  0
  7  3  1  0  0  0  0
  5  7  1  0  0  0  0
  7  2  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  4  8  1  0  0  0  0
 10  9  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <ID>
CHEBI:6824

> <NAME>
hexamethylenetetramine

> <DEFINITION>
A polycyclic cage that is adamantane in which the carbon atoms at positions 1, 3, 5 and 7 are replaced by nitrogen atoms.

> <STAR>
3

> <SYNONYM>
HMTA; HMT; hexaminum; hexamine; hexamethylentetraminum; Hexamethylentetramin; hexamethylenetetramine; hexamethylene tetramine; hexamethylenamine; 1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decane

> <IUPAC_NAME>
1,3,5,7-tetraazaadamantane

> <INN>
methenaminum; methenamine; methenamine; metenamina

> <BRAND_NAME>
Urotropin; Uritone

> <FORMULA>
C6H12N4

> <MASS>
140.18644

> <MONOISOTOPIC_MASS>
140.10620

> <CHARGE>
0

> <SMILES>
C1N2CN3CN1CN(C2)C3

> <INCHI>
InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2

> <INCHIKEY>
VKYKSIONXSXAKP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2018

> <CAS_REGISTRY_NUMBER>
100-97-0

> <GMELIN_REGISTRY_NUMBER>
26964

> <REAXYS_REGISTRY_NUMBER>
2018

> <CHEMIDPLUS>
100-97-0

> <KEGG_DRUG_ACCESSION>
D00393

> <LINCS_ACCESSION>
LSM-5440

> <NIST_CHEMISTRY_WEBBOOK>
100-97-0

> <WIKIPEDIA_ACCESSION>
Methenamine

> <PUBMED_CITATION>
13186006; 22365691; 24641608

$$$$