[6-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]-5-nitro-benzotriazol-1-yl]methyl (3S)-3-phenylbutanoate

Systemtic Name: [6-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]-5-nitro-benzotriazol-1-yl]methyl (3S)-3-phenylbutanoate Openeye Name: [6-[[4-(dimethylamino)-1-naphthyl]azo]-5-nitro-benzotriazol-1-yl]methyl (3S)-3-phenylbutanoate CAS Name: (3S)-3-phenylbutanoic acid [6-[[4-(dimethylamino)-1-naphthalenyl]azo]-5-nitro-1-benzotriazolyl]methyl ester IUPAC Name: [6-[[4-(dimethylamino)naphthalen-1-yl]diazenyl]-5-nitrobenzotriazol-1-yl]methyl (3S)-3-phenylbutanoate Traditional Name: (3S)-3-phenylbutyric acid [6-[[4-(dimethylamino)-1-naphthyl]azo]-5-nitro-benzotriazol-1-yl]methyl ester Formula: C29H27N7O4 MolecularWeight: 537.56918

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)OCN1C2=CC(=C(C=C2N=N1)[N+](=O)[O-])N=NC3=CC=C(C4=CC=CC=C43)N(C)C)C5=CC=CC=C5

Isomeric SMILES

C[C@@H](CC(=O)OCN1C2=CC(=C(C=C2N=N1)[N+](=O)[O-])N=NC3=CC=C(C4=CC=CC=C43)N(C)C)C5=CC=CC=C5

InChI

InChI=1S/C29H27N7O4/c1-19(20-9-5-4-6-10-20)15-29(37)40-18-35-27-16-25(28(36(38)39)17-24(27)32-33-35)31-30-23-13-14-26(34(2)3)22-12-8-7-11-21(22)23/h4-14,16-17,19H,15,18H2,1-3H3/t19-/m0/s1