[5-(4-octylphenyl)pyrazin-2-yl] 5-azanyl-2-nitro-4-[(2R)-octan-2-yl]oxy-benzoate

Systemtic Name: [5-(4-octylphenyl)pyrazin-2-yl] 5-azanyl-2-nitro-4-[(2R)-octan-2-yl]oxy-benzoate Openeye Name: [5-(4-octylphenyl)pyrazin-2-yl] 5-amino-4-[(1R)-1-methylheptoxy]-2-nitro-benzoate CAS Name: 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoic acid [5-(4-octylphenyl)-2-pyrazinyl] ester IUPAC Name: [5-(4-octylphenyl)pyrazin-2-yl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate Traditional Name: 5-amino-4-[(1R)-1-methylheptoxy]-2-nitro-benzoic acid [5-(4-octylphenyl)pyrazin-2-yl] ester Formula: C33H44N4O5 MolecularWeight: 576.72626

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=C(C=C1)C2=CN=C(C=N2)OC(=O)C3=CC(=C(C=C3[N+](=O)[O-])OC(C)CCCCCC)N

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)C2=CN=C(C=N2)OC(=O)C3=CC(=C(C=C3[N+](=O)[O-])O[C@H](C)CCCCCC)N

InChI

InChI=1S/C33H44N4O5/c1-4-6-8-10-11-13-15-25-16-18-26(19-17-25)29-22-36-32(23-35-29)42-33(38)27-20-28(34)31(21-30(27)37(39)40)41-24(3)14-12-9-7-5-2/h16-24H,4-15,34H2,1-3H3/t24-/m1/s1