[1,5-dicyano-3-[4-(1,5-dicyano-3-phosphono-pentan-3-yl)-2-methyl-phenyl]pentan-3-yl]phosphonic acid

Systemtic Name: [1,5-dicyano-3-[4-(1,5-dicyano-3-phosphono-pentan-3-yl)-2-methyl-phenyl]pentan-3-yl]phosphonic acid Openeye Name: [3-cyano-1-[4-[3-cyano-1-(2-cyanoethyl)-1-phosphono-propyl]-2-methyl-phenyl]-1-(2-cyanoethyl)propyl]phosphonic acid CAS Name: [1,5-dicyano-3-[4-(1,5-dicyano-3-phosphonopentan-3-yl)-2-methylphenyl]pentan-3-yl]phosphonic acid IUPAC Name: [1,5-dicyano-3-[4-(1,5-dicyano-3-phosphonopentan-3-yl)-2-methylphenyl]pentan-3-yl]phosphonic acid Traditional Name: [3-cyano-1-[4-[3-cyano-1-(2-cyanoethyl)-1-phosphono-propyl]-2-methyl-phenyl]-1-(2-cyanoethyl)propyl]phosphonic acid Formula: C21H26N4O6P2 MolecularWeight: 492.401862

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(CCC#N)(CCC#N)P(=O)(O)O)C(CCC#N)(CCC#N)P(=O)(O)O

Isomeric SMILES

CC1=C(C=CC(=C1)C(CCC#N)(CCC#N)P(=O)(O)O)C(CCC#N)(CCC#N)P(=O)(O)O

InChI

InChI=1S/C21H26N4O6P2/c1-17-16-18(20(8-2-12-22,9-3-13-23)32(26,27)28)6-7-19(17)21(10-4-14-24,11-5-15-25)33(29,30)31/h6-7,16H,2-5,8-11H2,1H3,(H2,26,27,28)(H2,29,30,31)