4-[(2-methylpropan-2-yl)oxycarbonyl-(pyren-1-ylmethyl)amino]butyl 4-methylbenzenesulfonate

Systemtic Name: 4-[(2-methylpropan-2-yl)oxycarbonyl-(pyren-1-ylmethyl)amino]butyl 4-methylbenzenesulfonate Openeye Name: 4-[tert-butoxycarbonyl(pyren-1-ylmethyl)amino]butyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 4-[[(2-methylpropan-2-yl)oxy-oxomethyl]-(1-pyrenylmethyl)amino]butyl ester IUPAC Name: 4-[(2-methylpropan-2-yl)oxycarbonyl-(pyren-1-ylmethyl)amino]butyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 4-[tert-butoxycarbonyl(pyren-1-ylmethyl)amino]butyl ester Formula: C33H35NO5S MolecularWeight: 557.6997

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCCN(CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)C(=O)OC(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCCN(CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)C(=O)OC(C)(C)C

InChI

InChI=1S/C33H35NO5S/c1-23-10-17-28(18-11-23)40(36,37)38-21-6-5-20-34(32(35)39-33(2,3)4)22-27-15-14-26-13-12-24-8-7-9-25-16-19-29(27)31(26)30(24)25/h7-19H,5-6,20-22H2,1-4H3