2-diethylaminoethyl (E)-3-(4-methylsulfonylphenyl)-4-(5-nitrooxypentoxycarbonyloxy)-2-phenyl-but-2-enoate

Systemtic Name: 2-diethylaminoethyl (E)-3-(4-methylsulfonylphenyl)-4-(5-nitrooxypentoxycarbonyloxy)-2-phenyl-but-2-enoate Openeye Name: 2-diethylaminoethyl (E)-3-(4-methylsulfonylphenyl)-4-(5-nitrooxypentoxycarbonyloxy)-2-phenyl-but-2-enoate CAS Name: (E)-3-(4-methylsulfonylphenyl)-4-[5-nitrooxypentoxy(oxo)methoxy]-2-phenyl-2-butenoic acid 2-diethylaminoethyl ester IUPAC Name: 2-diethylaminoethyl (E)-3-(4-methylsulfonylphenyl)-4-(5-nitrooxypentoxycarbonyloxy)-2-phenylbut-2-enoate Traditional Name: (E)-3-(4-mesylphenyl)-4-(5-nitrooxypentoxycarbonyloxy)-2-phenyl-but-2-enoic acid 2-diethylaminoethyl ester Formula: C29H38N2O10S MolecularWeight: 606.68442

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCOC(=O)C(=C(COC(=O)OCCCCCO[N+](=O)[O-])C1=CC=C(C=C1)S(=O)(=O)C)C2=CC=CC=C2

Isomeric SMILES

CCN(CC)CCOC(=O)/C(=C(/COC(=O)OCCCCCO[N+](=O)[O-])\C1=CC=C(C=C1)S(=O)(=O)C)/C2=CC=CC=C2

InChI

InChI=1S/C29H38N2O10S/c1-4-30(5-2)18-21-38-28(32)27(24-12-8-6-9-13-24)26(23-14-16-25(17-15-23)42(3,36)37)22-40-29(33)39-19-10-7-11-20-41-31(34)35/h6,8-9,12-17H,4-5,7,10-11,18-22H2,1-3H3/b27-26-