tert-butyl N-[(1R,2R,4R,5S)-1-(phenylmethyl)-2-tridecyl-7-oxa-1-azoniabicyclo[2.2.1]heptan-5-yl]carbamate; methanesulfonate

Systemtic Name: tert-butyl N-[(1R,2R,4R,5S)-1-(phenylmethyl)-2-tridecyl-7-oxa-1-azoniabicyclo[2.2.1]heptan-5-yl]carbamate; methanesulfonate Openeye Name: tert-butyl N-[(1R,2R,4R,5S)-1-benzyl-2-tridecyl-7-oxa-1-azoniabicyclo[2.2.1]heptan-5-yl]carbamate; methanesulfonate CAS Name: methanesulfonate; N-[(1R,2R,4R,5S)-1-(phenylmethyl)-2-tridecyl-7-oxa-1-azoniabicyclo[2.2.1]heptan-5-yl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[(1R,2R,4R,5S)-1-benzyl-2-tridecyl-7-oxa-1-azoniabicyclo[2.2.1]heptan-5-yl]carbamate; methanesulfonate Traditional Name: N-[(1R,2R,4R,5S)-1-benzyl-2-tridecyl-7-oxa-1-azoniabicyclo[2.2.1]heptan-5-yl]carbamic acid tert-butyl ester mesylate Formula: C31H54N2O6S MolecularWeight: 582.83526

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC1CC2C(C[N+]1(O2)CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCC[C@@H]1C[C@@H]2[C@H](C[N@+]1(O2)CC3=CC=CC=C3)NC(=O)OC(C)(C)C.CS(=O)(=O)[O-]

InChI

InChI=1S/C30H50N2O3.CH4O3S/c1-5-6-7-8-9-10-11-12-13-14-18-21-26-22-28-27(31-29(33)34-30(2,3)4)24-32(26,35-28)23-25-19-16-15-17-20-25;1-5(2,3)4/h15-17,19-20,26-28H,5-14,18,21-24H2,1-4H3;1H3,(H,2,3,4)/t26-,27+,28-,32-;/m1./s1