methyl 6-[5-(3-azanyl-3-oxidanylidene-propyl)sulfanyl-2,4-dinitro-phenoxy]-6-(4-nonylphenyl)hexanoate

Systemtic Name: methyl 6-[5-(3-azanyl-3-oxidanylidene-propyl)sulfanyl-2,4-dinitro-phenoxy]-6-(4-nonylphenyl)hexanoate Openeye Name: methyl 6-[5-(3-amino-3-oxo-propyl)sulfanyl-2,4-dinitro-phenoxy]-6-(4-nonylphenyl)hexanoate CAS Name: 6-[5-[(3-amino-3-oxopropyl)thio]-2,4-dinitrophenoxy]-6-(4-nonylphenyl)hexanoic acid methyl ester IUPAC Name: methyl 6-[5-(3-amino-3-oxopropyl)sulfanyl-2,4-dinitrophenoxy]-6-(4-nonylphenyl)hexanoate Traditional Name: 6-[5-[(3-amino-3-keto-propyl)thio]-2,4-dinitro-phenoxy]-6-(4-nonylphenyl)hexanoic acid methyl ester Formula: C31H43N3O8S MolecularWeight: 617.75342

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=C(C=C1)C(CCCCC(=O)OC)OC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])SCCC(=O)N

Isomeric SMILES

CCCCCCCCCC1=CC=C(C=C1)C(CCCCC(=O)OC)OC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])SCCC(=O)N

InChI

InChI=1S/C31H43N3O8S/c1-3-4-5-6-7-8-9-12-23-15-17-24(18-16-23)27(13-10-11-14-31(36)41-2)42-28-22-29(43-20-19-30(32)35)26(34(39)40)21-25(28)33(37)38/h15-18,21-22,27H,3-14,19-20H2,1-2H3,(H2,32,35)