2-[[4-[(4-dimethylaminophenyl)diazenyl]phenyl]carbonylamino]-3-methyl-pentanoic acid dihydrate

Systemtic Name: 2-[[4-[(4-dimethylaminophenyl)diazenyl]phenyl]carbonylamino]-3-methyl-pentanoic acid dihydrate Openeye Name: 2-[[4-(4-dimethylaminophenyl)azobenzoyl]amino]-3-methyl-pentanoic acid dihydrate CAS Name: 2-[[[4-(4-dimethylaminophenyl)azophenyl]-oxomethyl]amino]-3-methylpentanoic acid dihydrate IUPAC Name: 2-[[4-[(4-dimethylaminophenyl)diazenyl]benzoyl]amino]-3-methylpentanoic acid dihydrate Traditional Name: 2-[[4-(4-dimethylaminophenyl)azobenzoyl]amino]-3-methyl-valeric acid dihydrate Formula: C21H30N4O5 MolecularWeight: 418.4867

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)O)NC(=O)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C.O.O

Isomeric SMILES

CCC(C)C(C(=O)O)NC(=O)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(C)C.O.O

InChI

InChI=1S/C21H26N4O3.2H2O/c1-5-14(2)19(21(27)28)22-20(26)15-6-8-16(9-7-15)23-24-17-10-12-18(13-11-17)25(3)4;;/h6-14,19H,5H2,1-4H3,(H,22,26)(H,27,28);2*1H2