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2110-54-5 | Piperidinium, 1-[4-hydroxy-4-phenyl-4-(2-pyridinyl)-2-butyn-1-yl]-1-methyl-, bromide (1:1)
CAS No: 2110-54-5 Catalog No: AG002L49 MDL No:
Product Description
Catalog Number:
AG002L49
Chemical Name:
Piperidinium, 1-[4-hydroxy-4-phenyl-4-(2-pyridinyl)-2-butyn-1-yl]-1-methyl-, bromide (1:1)
CAS Number:
2110-54-5
Molecular Formula:
C21H25BrN2O
Molecular Weight:
401.3400
IUPAC Name:
4-(1-methylpiperidin-1-ium-1-yl)-1-phenyl-1-pyridin-2-ylbut-2-yn-1-ol;bromide
InChI:
InChI=1S/C21H25N2O.BrH/c1-23(16-8-3-9-17-23)18-10-14-21(24,19-11-4-2-5-12-19)20-13-6-7-15-22-20;/h2,4-7,11-13,15,24H,3,8-9,16-18H2,1H3;1H/q+1;/p-1
InChI Key:
MDMZSLREGOUIFR-UHFFFAOYSA-M
SMILES:
C[N+]1(CCCCC1)CC#CC(c1ccccn1)(c1ccccc1)O.[Br-]
Properties
Complexity:
465
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.115g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
401.348g/mol
Monoisotopic Mass:
400.115g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
33.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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