methyl 4-[(3,5-dinitrophenyl)-[(2S)-undec-3-yn-2-yl]amino]benzoate

Systemtic Name: methyl 4-[(3,5-dinitrophenyl)-[(2S)-undec-3-yn-2-yl]amino]benzoate Openeye Name: methyl 4-(N-[(1S)-1-methyldec-2-ynyl]-3,5-dinitro-anilino)benzoate CAS Name: 4-(3,5-dinitro-N-[(2S)-undec-3-yn-2-yl]anilino)benzoic acid methyl ester IUPAC Name: methyl 4-(3,5-dinitro-N-[(2S)-undec-3-yn-2-yl]anilino)benzoate Traditional Name: 4-(N-[(1S)-1-methyldec-2-ynyl]-3,5-dinitro-anilino)benzoic acid methyl ester Formula: C25H29N3O6 MolecularWeight: 467.51426

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC#CC(C)N(C1=CC=C(C=C1)C(=O)OC)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCCCCCC#C[C@H](C)N(C1=CC=C(C=C1)C(=O)OC)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C25H29N3O6/c1-4-5-6-7-8-9-10-11-19(2)26(21-14-12-20(13-15-21)25(29)34-3)22-16-23(27(30)31)18-24(17-22)28(32)33/h12-19H,4-9H2,1-3H3/t19-/m0/s1