4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethyl-aniline phosphate

Systemtic Name: 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethyl-aniline phosphate Openeye Name: 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)azo]-N,N-diethyl-aniline phosphate CAS Name: 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)azo]-N,N-diethylaniline phosphate IUPAC Name: 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline phosphate Traditional Name: [4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)azo]phenyl]-diethyl-amine phosphate Formula: C42H63N18O4P MolecularWeight: 915.041581

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC=C(C=C1)N=NC2=[N+](C=NN2C)C.CCN(CC)C1=CC=C(C=C1)N=NC2=[N+](C=NN2C)C.CCN(CC)C1=CC=C(C=C1)N=NC2=[N+](C=NN2C)C.[O-]P(=O)([O-])[O-]

Isomeric SMILES

CCN(CC)C1=CC=C(C=C1)N=NC2=[N+](C=NN2C)C.CCN(CC)C1=CC=C(C=C1)N=NC2=[N+](C=NN2C)C.CCN(CC)C1=CC=C(C=C1)N=NC2=[N+](C=NN2C)C.[O-]P(=O)([O-])[O-]

InChI

InChI=1S/3C14H21N6.H3O4P/c3*1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4;1-5(2,3)4/h3*7-11H,5-6H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3