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15803-80-2

15803-80-2 | Piperidinium, 1,1-dimethyl-4-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, sulfate (1:1)

CAS No: 15803-80-2 Catalog No: AG001PXO MDL No:

Product Description

Catalog Number:
AG001PXO
Chemical Name:
Piperidinium, 1,1-dimethyl-4-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, sulfate (1:1)
CAS Number:
15803-80-2
Molecular Formula:
C19H31NO6S
Molecular Weight:
401.5175
IUPAC Name:
(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;hydrogen sulfate
InChI:
InChI=1S/C19H30NO2.H2O4S/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17;1-5(2,3)4/h6-10,15,17-18H,5,11-14H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChI Key:
BWGIFBYVAZDWGB-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)O.CCC(C(c1ccccc1)C(=O)OC1CC[N+](CC1)(C)C)C

Properties

Complexity:
426  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.187g/mol
Formal Charge:
0
Heavy Atom Count:
27  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
401.518g/mol
Monoisotopic Mass:
401.187g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0

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