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163616-85-1 | Piperazinium, 4-(4-hydroxyphenyl)-1,1-dimethyl-, iodide (1:1)
CAS No: 163616-85-1 Catalog No: AG001UA1 MDL No:
Product Description
Catalog Number:
AG001UA1
Chemical Name:
Piperazinium, 4-(4-hydroxyphenyl)-1,1-dimethyl-, iodide (1:1)
CAS Number:
163616-85-1
Molecular Formula:
C12H19IN2O
Molecular Weight:
334.1965
IUPAC Name:
4-(4,4-dimethylpiperazin-4-ium-1-yl)phenol;iodide
InChI:
InChI=1S/C12H18N2O.HI/c1-14(2)9-7-13(8-10-14)11-3-5-12(15)6-4-11;/h3-6H,7-10H2,1-2H3;1H
InChI Key:
VWGJOVHATURXBN-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)N1CC[N+](CC1)(C)C.[I-]
Properties
Complexity:
200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.054g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
334.201g/mol
Monoisotopic Mass:
334.054g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
23.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Structure-affinity relationships of a unique nicotinic ligand: N(1)-dimethyl-N(4)-phenylpiperazinium iodide (DMPP). | Journal of medicinal chemistry 20011108 |
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