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116815-37-3 | Pyridinium, 4-[2-[4-(dimethylamino)phenyl]ethenyl]-1-docosyl-
CAS No: 116815-37-3 Catalog No: AG000D9Q MDL No:
Product Description
Catalog Number:
AG000D9Q
Chemical Name:
Pyridinium, 4-[2-[4-(dimethylamino)phenyl]ethenyl]-1-docosyl-
CAS Number:
116815-37-3
Molecular Formula:
C37H61N2+
Molecular Weight:
533.8936
IUPAC Name:
4-[2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
InChI:
InChI=1S/C37H61N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-39-33-30-36(31-34-39)25-24-35-26-28-37(29-27-35)38(2)3/h24-31,33-34H,4-23,32H2,1-3H3/q+1
InChI Key:
PVUMTHAOEHZGFO-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(cc1)C=Cc1ccc(cc1)N(C)C
Properties
Complexity:
540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
533.483g/mol
Formal Charge:
1
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
533.909g/mol
Monoisotopic Mass:
533.483g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
7.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
14.3
Literature
| Title | Journal |
|---|---|
| Spectroscopic study of association of a hemicyanine dye in mixed aqueous binary solvents. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20070501 |
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