4-methylbenzenesulfonate; trimethyl-(4-piperidin-1-ylcarbonylphenyl)azanium; hydrate

Systemtic Name: 4-methylbenzenesulfonate; trimethyl-(4-piperidin-1-ylcarbonylphenyl)azanium; hydrate Openeye Name: 4-methylbenzenesulfonate; trimethyl-[4-(piperidine-1-carbonyl)phenyl]ammonium; hydrate CAS Name: 4-methylbenzenesulfonate; trimethyl-[4-[oxo(1-piperidinyl)methyl]phenyl]ammonium; hydrate IUPAC Name: 4-methylbenzenesulfonate; trimethyl-[4-(piperidine-1-carbonyl)phenyl]azanium; hydrate Traditional Name: trimethyl-[4-(piperidine-1-carbonyl)phenyl]ammonium ditosylate hydrate Formula: C44H62N4O9S2 MolecularWeight: 855.11448

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)C1=CC=C(C=C1)C(=O)N2CCCCC2.C[N+](C)(C)C1=CC=C(C=C1)C(=O)N2CCCCC2.O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)C1=CC=C(C=C1)C(=O)N2CCCCC2.C[N+](C)(C)C1=CC=C(C=C1)C(=O)N2CCCCC2.O

InChI

InChI=1S/2C15H23N2O.2C7H8O3S.H2O/c2*1-17(2,3)14-9-7-13(8-10-14)15(18)16-11-5-4-6-12-16;2*1-6-2-4-7(5-3-6)11(8,9)10;/h2*7-10H,4-6,11-12H2,1-3H3;2*2-5H,1H3,(H,8,9,10);1H2/q2*+1;;;/p-2