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136984-70-8 | Pyridinium, 4-[2-(4-bromophenyl)ethynyl]-1-dodecyl-, bromide (1:1)
CAS No: 136984-70-8 Catalog No: AG0012N6 MDL No:
Product Description
Catalog Number:
AG0012N6
Chemical Name:
Pyridinium, 4-[2-(4-bromophenyl)ethynyl]-1-dodecyl-, bromide (1:1)
CAS Number:
136984-70-8
Molecular Formula:
C25H33Br2N
Molecular Weight:
507.3442
IUPAC Name:
4-[2-(4-bromophenyl)ethynyl]-1-dodecylpyridin-1-ium;bromide
InChI:
InChI=1S/C25H33BrN.BrH/c1-2-3-4-5-6-7-8-9-10-11-20-27-21-18-24(19-22-27)13-12-23-14-16-25(26)17-15-23;/h14-19,21-22H,2-11,20H2,1H3;1H/q+1;/p-1
InChI Key:
BWLAYVJKBYASKW-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCC[n+]1ccc(cc1)C#Cc1ccc(cc1)Br.[Br-]
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
507.096g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
507.354g/mol
Monoisotopic Mass:
505.098g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
3.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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