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8-Azoniabicyclo[3.2.1]octane,3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide,hydrate (1:1:1), (3-endo,8-syn)-(CAS No. 66985-17-9)

8-Azoniabicyclo[3.2.1]octane,3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide,hydrate (1:1:1), (3-endo,8-syn)- C20H30NO3.Br.H2O (cas 66985-17-9) Molecular Structure

66985-17-9 Structure

Identification and Related Records

【Name】
8-Azoniabicyclo[3.2.1]octane,3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide,hydrate (1:1:1), (3-endo,8-syn)-
【CAS Registry number】
66985-17-9
【Synonyms】
8-Azoniabicyclo[3.2.1]octane,3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide,monohydrate, (3-endo,8-syn)- (9CI)
8-Azoniabicyclo[3.2.1]octane,3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide,monohydrate, (endo,syn)-(?à)-
8-Azoniabicyclo[3.2.1]octane,3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-, bromide,monohydrate, (endo,syn)-
【Molecular Formula】
C20H30 N O3 . Br . H2 O (Products with the same molecular formula)
【Molecular Weight】
430.38
【Inchi】
InChI=1/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1
【Canonical SMILES】
CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]
【Isomers smiles】
CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.O.[Br-]
【MOL File】
66985-17-9.mol

Chemical and Physical Properties

【Density】
g/cm3
【Boiling Point】
°Cat760mmHg
【Flash Point】
°C
【Computed Properties】
Molecular Weight:430.37638 [g/mol]
Molecular Formula:C20H32BrNO4
H-Bond Donor:2
H-Bond Acceptor:5
Rotatable Bond Count:6
Exact Mass:429.151471
MonoIsotopic Mass:429.151471
Topological Polar Surface Area:47.5
Heavy Atom Count:26
Formal Charge:0
Complexity:430
Isotope Atom Count:0
Defined Atom Stereocenter Count:2
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:3

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