2-[[4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-ethyl-amino]ethyl benzoate; hydrogen sulfate

Systemtic Name: 2-[[4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]phenyl]-ethyl-amino]ethyl benzoate; hydrogen sulfate Openeye Name: 2-[4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)azo]-N-ethyl-anilino]ethyl benzoate; hydrogen sulfate CAS Name: benzoic acid 2-[4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)azo]-N-ethylanilino]ethyl ester; hydrogen sulfate IUPAC Name: 2-[4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate; hydrogen sulfate Traditional Name: benzoic acid 2-[4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)azo]-N-ethyl-anilino]ethyl ester bisulfate Formula: C21H26N6O6S MolecularWeight: 490.53274

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CCOC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=NN(C=[N+]3C)C.OS(=O)(=O)[O-]

Isomeric SMILES

CCN(CCOC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=NN(C=[N+]3C)C.OS(=O)(=O)[O-]

InChI

InChI=1S/C21H25N6O2.H2O4S/c1-4-27(14-15-29-20(28)17-8-6-5-7-9-17)19-12-10-18(11-13-19)22-23-21-24-26(3)16-25(21)2;1-5(2,3)4/h5-13,16H,4,14-15H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1