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4-[2-(Dimethylamino)ethoxy]-4-phenyl-1-[2-(o-toluidino)ethyl]piperidine, cyclohexylsulfamate (1:2)
SpectraBase Compound ID ASTjkp0SIVg
InChI InChI=1S/C24H35N3O.2C6H13NO3S/c1-21-9-7-8-12-23(21)25-15-18-27-16-13-24(14-17-27,28-20-19-26(2)3)22-10-5-4-6-11-22;2*8-11(9,10)7-6-4-2-1-3-5-6/h4-12,25H,13-20H2,1-3H3;2*6-7H,1-5H2,(H,8,9,10)
InChIKey RSIDMHUGPPSWAS-UHFFFAOYSA-N
Mol Weight 740.03 g/mol
Molecular Formula C36H61N5O7S2
Exact Mass 739.401242 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1maSSxHbJTK
Name 4-[2-(Dimethylamino)ethoxy]-4-phenyl-1-[2-(o-toluidino)ethyl]piperidine, cyclohexylsulfamate (1:2)
Comments Computed using HOSE algorithm
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Exact Mass 739.401241665 u
Formula C36H61N5O7S2
InChI InChI=1S/C24H35N3O.2C6H13NO3S/c1-21-9-7-8-12-23(21)25-15-18-27-16-13-24(14-17-27,28-20-19-26(2)3)22-10-5-4-6-11-22;2*8-11(9,10)7-6-4-2-1-3-5-6/h4-12,25H,13-20H2,1-3H3;2*6-7H,1-5H2,(H,8,9,10)
InChIKey RSIDMHUGPPSWAS-UHFFFAOYSA-N
Molecular Weight 740.032 g/mol
SMILES N(C=1C=CC=CC1C)CCN1CCC(CC1)(C1=CC=CC=C1)OCCN(C)C.N(C1CCCCC1)S(=O)(=O)O.N(C1CCCCC1)S(=O)(=O)O