Bandrowski's base (CHEBI:53109)

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CHEBI:53109 - Bandrowski's base

ChEBI ID	CHEBI:53109
ChEBI Name	Bandrowski's base
Stars
Definition	A quinone imine having amino substituents in the 2- and 5-positions and 4-aminophenyl substituents on both of the imine nitrogens. It is a trimer formed from 1,4-phenylenediamine.
Last Modified	20 May 2013
Submitter	Steve
Downloads	Molfile

Formula	C18H18N6
Net Charge	0
Average Mass	318.384
Monoisotopic Mass	318.15929
SMILES	NC1=C/C(=N\c2ccc(N)cc2)C(N)=C/C1=N\c1ccc(N)cc1
InChI	InChI=1S/C18H18N6/c19-11-1-5-13(6-2-11)23-17-9-16(22)18(10-15(17)21)24-14-7-3-12(20)4-8-14/h1-10H,19-22H2/b23-17+,24-18+
InChIKey	KKJZEUXMWDXPAU-GJHDBBOXSA-N

Roles Classification

Biological Roles:

mutagen An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution.

allergen A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.

ChEBI Ontology

Outgoing Relation(s)
	Bandrowski's base (CHEBI:53109) has functional parent 1,4-phenylenediamine (CHEBI:51403)
	Bandrowski's base (CHEBI:53109) has role allergen (CHEBI:50904)
	Bandrowski's base (CHEBI:53109) has role mutagen (CHEBI:25435)
	Bandrowski's base (CHEBI:53109) is a quinone imine (CHEBI:50193)

IUPAC Name
N¹,N¹'-(2,5-diaminocyclohexa-2,5-diene-1,4-diylidene)dibenzene-1,4-diamine

Synonyms	Source
3,6-bis[(p-aminophenyl)imino ]cyclohexa-1,4-diene-1,4-diamine	ChEBI
3,6-bis((p-aminophenyl)imino)-1,4-cyclohexadiene-1,4-diamine	ChemIDplus
BB	ChEBI

Registry Numbers	Sources
Beilstein:11464709	Beilstein
Beilstein:2395527	Beilstein
Reaxys:3038033	Reaxys
CAS:20048-27-5	ChemIDplus

Citations