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198705-96-3 | Pyridinium, 4-[2-[4-(diethylamino)phenyl]ethenyl]-1-docosyl-, bromide (1:1)
CAS No: 198705-96-3 Catalog No: AG002BP5 MDL No:
Product Description
Catalog Number:
AG002BP5
Chemical Name:
Pyridinium, 4-[2-[4-(diethylamino)phenyl]ethenyl]-1-docosyl-, bromide (1:1)
CAS Number:
198705-96-3
Molecular Formula:
C39H65BrN2
Molecular Weight:
641.8508
IUPAC Name:
4-[2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline;bromide
InChI:
InChI=1S/C39H65N2.BrH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34-40-35-32-38(33-36-40)27-26-37-28-30-39(31-29-37)41(5-2)6-3;/h26-33,35-36H,4-25,34H2,1-3H3;1H/q+1;/p-1
InChI Key:
BJUPACXALCTLKF-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)C=Cc1ccc(cc1)N(CC)CC.[Br-]
Properties
Complexity:
566
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
640.433g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
641.867g/mol
Monoisotopic Mass:
640.433g/mol
Rotatable Bond Count:
26
Topological Polar Surface Area:
7.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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