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116430-25-2 | Pyridinium, 1-butyl-3-[(dioctylamino)carbonyl]-, bromide (1:1)
CAS No: 116430-25-2 Catalog No: AG000CH5 MDL No:
Product Description
Catalog Number:
AG000CH5
Chemical Name:
Pyridinium, 1-butyl-3-[(dioctylamino)carbonyl]-, bromide (1:1)
CAS Number:
116430-25-2
Molecular Formula:
C26H47BrN2O
Molecular Weight:
483.5682
IUPAC Name:
1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide;bromide
InChI:
InChI=1S/C26H47N2O.BrH/c1-4-7-10-12-14-16-22-28(23-17-15-13-11-8-5-2)26(29)25-19-18-21-27(24-25)20-9-6-3;/h18-19,21,24H,4-17,20,22-23H2,1-3H3;1H/q+1;/p-1
InChI Key:
KRUXYXSIUDSNSU-UHFFFAOYSA-M
SMILES:
CCCCCCCCN(C(=O)c1ccc[n+](c1)CCCC)CCCCCCCC.[Br-]
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
482.287g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
483.579g/mol
Monoisotopic Mass:
482.287g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
24.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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