Terminology Service for NFDI4Health
JSON

N(1),N(6)-bis-DNCP-1,6-hexanediamine

Go to external page http://purl.obolibrary.org/obo/CHEBI_63123

An N-substituted diamine that consists of 1,6-hexanediamine bearing two 2-carboxy-4,6-dinitrophenyl (DNCP) substituents at the N(1)- and N(6)-positions.

Term info

Label

N(1),N(6)-bis-DNCP-1,6-hexanediamine

Synonyms
  • 2,2'-(hexane-1,6-diyldiimino)bis(3,5-dinitrobenzoic acid)
database cross reference
Subsets

3_STAR

IUPAC NAME
2,2'-(hexane-1,6-diyldiimino)bis(3,5-dinitrobenzoic acid) [ IUPAC ]

charge

0

formula

C20H20N6O12

has obo namespace

chebi_ontology

has related synonym

N(1),N(6)-bis-DNCP-hexane-1,6-diamine, N(1),N(6)-bis-(2-carboxy-4,6-dinitrophenyl)hexane-1,6-diamine, N(1),N(6)-bis-(2-carboxy-4,6-dinitrophenyl)-1,6-hexanediamine

id

CHEBI:63123

inchi

InChI=1S/C20H20N6O12/c27-19(28)13-7-11(23(31)32)9-15(25(35)36)17(13)21-5-3-1-2-4-6-22-18-14(20(29)30)8-12(24(33)34)10-16(18)26(37)38/h7-10,21-22H,1-6H2,(H,27,28)(H,29,30)

inchikey

OKONRXVXCMMCHC-UHFFFAOYSA-N

mass

536.40580

monoisotopicmass

536.11392

smiles

OC(=O)c1cc(cc(c1NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O