Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

Cadaverine image

View large 3D structure

Molecular Formula: C5 H14 N2

Natural Isotopic Abundance Mass: 102.1780600000

Mono-Isotopic Molecular Masses:

  • C12N14: 102.11569846
  • C13N14: 107.132472649
  • C12N15: 104.109768246
  • C13N15: 109.1265424352

InChI String: InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2

isomeric and canonical SMILES: C(CCN)CCN

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164918   153253   4816
PubChem Compound (CID):   273
KEGG: Compound ID   C01672
CAS Registry IDs:   462-94-2
PDB Chemical Component   N2P   ANN
Miscellaneous Databases and IDs:   CHEBI 18127   Beilstein Handbook Reference 4-04-00-01310   EINECS 207-329-0

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,