β-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-N-ethyl-, cyanomethyl ester

850546-74-6

CAS Name

N-[5-(Acetylamino)-4-[2-(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyphenyl]-N-ethyl-β-alanine cyanomethyl ester

Molecular Formula

C₂₂H₂₂BrN₇O₈

Molecular Mass

592.36

Other Names and Identifiers

InChI

InChI=1S/C22H22BrN7O8/c1-4-28(7-5-21(32)38-8-6-24)18-11-16(25-13(2)31)17(12-20(18)37-3)26-27-22-15(23)9-14(29(33)34)10-19(22)30(35)36/h9-12H,4-5,7-8H2,1-3H3,(H,25,31)

InChIKey

InChIKey=GOAXCKDKIAWXNK-UHFFFAOYSA-N

SMILES

N(CCC(OCC#N)=O)(CC)C1=C(OC)C=C(N=NC2=C(N(=O)=O)C=C(N(=O)=O)C=C2Br)C(NC(C)=O)=C1

Canonical SMILES

N#CCOC(=O)CCN(C1=CC(NC(=O)C)=C(N=NC2=C(Br)C=C(C=C2N(=O)=O)N(=O)=O)C=C1OC)CC

Other Names for this Substance