N-[3-(benzotriazol-1-yl)-3-phenyl-propyl]-4-methyl-aniline; 2,4,6-trinitrophenol

Systemtic Name: N-[3-(benzotriazol-1-yl)-3-phenyl-propyl]-4-methyl-aniline; 2,4,6-trinitrophenol Openeye Name: N-[3-(benzotriazol-1-yl)-3-phenyl-propyl]-4-methyl-aniline; picric acid CAS Name: N-[3-(1-benzotriazolyl)-3-phenylpropyl]-4-methylaniline; 2,4,6-trinitrophenol IUPAC Name: N-[3-(benzotriazol-1-yl)-3-phenylpropyl]-4-methylaniline; 2,4,6-trinitrophenol Traditional Name: [3-(benzotriazol-1-yl)-3-phenyl-propyl]-(p-tolyl)amine; picric acid Formula: C28H25N7O7 MolecularWeight: 571.5408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NCCC(C2=CC=CC=C2)N3C4=CC=CC=C4N=N3.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)NCCC(C2=CC=CC=C2)N3C4=CC=CC=C4N=N3.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H22N4.C6H3N3O7/c1-17-11-13-19(14-12-17)23-16-15-21(18-7-3-2-4-8-18)26-22-10-6-5-9-20(22)24-25-26;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-14,21,23H,15-16H2,1H3;1-2,10H