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113817-94-0 | Piperidinium, 1-methyl-1-[4-[(1-oxooctadecyl)oxy]-2-butyn-1-yl]-, iodide (1:1)
CAS No: 113817-94-0 Catalog No: AG0009RZ MDL No:
Product Description
Catalog Number:
AG0009RZ
Chemical Name:
Piperidinium, 1-methyl-1-[4-[(1-oxooctadecyl)oxy]-2-butyn-1-yl]-, iodide (1:1)
CAS Number:
113817-94-0
Molecular Formula:
C28H52INO2
Molecular Weight:
561.6224
IUPAC Name:
4-(1-methylpiperidin-1-ium-1-yl)but-2-ynyl octadecanoate;iodide
InChI:
InChI=1S/C28H52NO2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-28(30)31-27-22-21-26-29(2)24-19-17-20-25-29;/h3-20,23-27H2,1-2H3;1H/q+1;/p-1
InChI Key:
UFNVXSZJSXXLKX-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC#CC[N+]1(C)CCCCC1.[I-]
Properties
Complexity:
496
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
561.304g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
561.633g/mol
Monoisotopic Mass:
561.304g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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