dicyclohexylazanium; (2S)-2-[(2,4-dinitrophenyl)amino]-4-methylsulfanyl-butanoate

Systemtic Name: dicyclohexylazanium; (2S)-2-[(2,4-dinitrophenyl)amino]-4-methylsulfanyl-butanoate Openeye Name: dicyclohexylammonium; (2S)-2-(2,4-dinitroanilino)-4-methylsulfanyl-butanoate CAS Name: dicyclohexylammonium; (2S)-2-(2,4-dinitroanilino)-4-(methylthio)butanoate IUPAC Name: dicyclohexylazanium; (2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoate Traditional Name: dicyclohexylammonium; (2S)-2-(2,4-dinitroanilino)-4-(methylthio)butyrate Formula: C23H36N4O6S MolecularWeight: 496.62014

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)[O-])NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-].C1CCC(CC1)[NH2+]C2CCCCC2

Isomeric SMILES

CSCC[C@@H](C(=O)[O-])NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-].C1CCC(CC1)[NH2+]C2CCCCC2

InChI

InChI=1S/C12H23N.C11H13N3O6S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-21-5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h11-13H,1-10H2;2-3,6,9,12H,4-5H2,1H3,(H,15,16)/t;9-/m.0/s1