91459-68-6 Purity
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Specification
The molecular formula is C35H38N6O6.
The molecular weight is 638.7 g/mol.
The IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(1-ethyltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
The InChI is InChI=1S/C35H38N6O6/c1-4-41-32(37-38-39-41)28-15-10-9-14-27(28)25-20-18-24(19-21-25)22-40-31-29(16-11-17-30(31)36-34(40)44-5-2)33(42)45-23(3)46-35(43)47-26-12-7-6-8-13-26/h9-11,14-21,23,26H,4-8,12-13,22H2,1-3H3.
The InChIKey is HKUZPIFWPFYKBZ-UHFFFAOYSA-N.
The canonical SMILES is CCN1C(=NN=N1)C2=CC=CC=C2C3=CC=C(C=C3)CN4C5=C(C=CC=C5N=C4OCC)C(=O)OC(C)OC(=O)OC6CCCCC6.
The CAS number is 914613-35-7.
The UNII is IN72J7R432.
The hydrogen bond donor count is 0.
The hydrogen bond acceptor count is 10.