[4-[2-[[3-methyl-3-(2-methyl-3-sulfanyl-phenoxy)-2-oxidanyl-butan-2-yl]amino]ethylamino]-4-oxidanylidene-butyl] nitrate

Systemtic Name: [4-[2-[[3-methyl-3-(2-methyl-3-sulfanyl-phenoxy)-2-oxidanyl-butan-2-yl]amino]ethylamino]-4-oxidanylidene-butyl] nitrate Openeye Name: [4-[2-[[1-hydroxy-1,2-dimethyl-2-(2-methyl-3-sulfanyl-phenoxy)propyl]amino]ethylamino]-4-oxo-butyl] nitrate CAS Name: nitric acid [4-[2-[[2-hydroxy-3-(3-mercapto-2-methylphenoxy)-3-methylbutan-2-yl]amino]ethylamino]-4-oxobutyl] ester IUPAC Name: [4-[2-[[2-hydroxy-3-methyl-3-(2-methyl-3-sulfanylphenoxy)butan-2-yl]amino]ethylamino]-4-oxobutyl] nitrate Traditional Name: nitric acid [4-[2-[[1-hydroxy-2-(3-mercapto-2-methyl-phenoxy)-1,2-dimethyl-propyl]amino]ethylamino]-4-keto-butyl] ester Formula: C18H29N3O6S MolecularWeight: 415.50436

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1S)OC(C)(C)C(C)(NCCNC(=O)CCCO[N+](=O)[O-])O

Isomeric SMILES

CC1=C(C=CC=C1S)OC(C)(C)C(C)(NCCNC(=O)CCCO[N+](=O)[O-])O

InChI

InChI=1S/C18H29N3O6S/c1-13-14(7-5-8-15(13)28)27-17(2,3)18(4,23)20-11-10-19-16(22)9-6-12-26-21(24)25/h5,7-8,20,23,28H,6,9-12H2,1-4H3,(H,19,22)