(phenylmethyl) N-[1-(benzotriazol-1-yl)-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamate hydrate

Systemtic Name: (phenylmethyl) N-[1-(benzotriazol-1-yl)-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamate hydrate Openeye Name: benzyl N-[1-(benzotriazole-1-carbonyl)-2-hydroxy-propyl]carbamate hydrate CAS Name: N-[1-(1-benzotriazolyl)-3-hydroxy-1-oxobutan-2-yl]carbamic acid (phenylmethyl) ester hydrate IUPAC Name: benzyl N-[1-(benzotriazol-1-yl)-3-hydroxy-1-oxobutan-2-yl]carbamate hydrate Traditional Name: N-[1-(benzotriazole-1-carbonyl)-2-hydroxy-propyl]carbamic acid benzyl ester hydrate Formula: C36H38N8O9 MolecularWeight: 726.73512

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N1C2=CC=CC=C2N=N1)NC(=O)OCC3=CC=CC=C3)O.CC(C(C(=O)N1C2=CC=CC=C2N=N1)NC(=O)OCC3=CC=CC=C3)O.O

Isomeric SMILES

CC(C(C(=O)N1C2=CC=CC=C2N=N1)NC(=O)OCC3=CC=CC=C3)O.CC(C(C(=O)N1C2=CC=CC=C2N=N1)NC(=O)OCC3=CC=CC=C3)O.O

InChI

InChI=1S/2C18H18N4O4.H2O/c2*1-12(23)16(19-18(25)26-11-13-7-3-2-4-8-13)17(24)22-15-10-6-5-9-14(15)20-21-22;/h2*2-10,12,16,23H,11H2,1H3,(H,19,25);1H2