3-(aminomethyl)-2-azanyl-7-phenoxy-1-[2-(phenylmethylsulfanyl)phenyl]heptan-1-one

Systemtic Name: 3-(aminomethyl)-2-azanyl-7-phenoxy-1-[2-(phenylmethylsulfanyl)phenyl]heptan-1-one Openeye Name: 2-amino-3-(aminomethyl)-1-(2-benzylsulfanylphenyl)-7-phenoxy-heptan-1-one CAS Name: 2-amino-3-(aminomethyl)-7-phenoxy-1-[2-(phenylmethylthio)phenyl]-1-heptanone IUPAC Name: 2-amino-3-(aminomethyl)-1-(2-benzylsulfanylphenyl)-7-phenoxyheptan-1-one Traditional Name: 2-amino-3-(aminomethyl)-1-[2-(benzylthio)phenyl]-7-phenoxy-heptan-1-one Formula: C27H32N2O2S MolecularWeight: 448.62018

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=CC=CC=C2C(=O)C(C(CCCCOC3=CC=CC=C3)CN)N

Isomeric SMILES

C1=CC=C(C=C1)CSC2=CC=CC=C2C(=O)C(C(CCCCOC3=CC=CC=C3)CN)N

InChI

InChI=1S/C27H32N2O2S/c28-19-22(13-9-10-18-31-23-14-5-2-6-15-23)26(29)27(30)24-16-7-8-17-25(24)32-20-21-11-3-1-4-12-21/h1-8,11-12,14-17,22,26H,9-10,13,18-20,28-29H2