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100337-30-2 | Piperidinium, 1,1-dimethyl-4-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, bromide (1:1)
CAS No: 100337-30-2 Catalog No: AG0001MW MDL No:
Product Description
Catalog Number:
AG0001MW
Chemical Name:
Piperidinium, 1,1-dimethyl-4-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, bromide (1:1)
CAS Number:
100337-30-2
Molecular Formula:
C19H30BrNO2
Molecular Weight:
384.3510
IUPAC Name:
(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;bromide
InChI:
InChI=1S/C19H30NO2.BrH/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17;/h6-10,15,17-18H,5,11-14H2,1-4H3;1H/q+1;/p-1
InChI Key:
KYOYDSSHIFXLMW-UHFFFAOYSA-M
SMILES:
CCC(C(c1ccccc1)C(=O)OC1CC[N+](CC1)(C)C)C.[Br-]
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
383.146g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
384.358g/mol
Monoisotopic Mass:
383.146g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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