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2110-31-8 | 2-Butyn-1-aminium, N,N-diethyl-4-hydroxy-N-methyl-4-phenyl-4-(2-pyridinyl)-, bromide (1:1)
CAS No: 2110-31-8 Catalog No: AG002L4E MDL No:
Product Description
Catalog Number:
AG002L4E
Chemical Name:
2-Butyn-1-aminium, N,N-diethyl-4-hydroxy-N-methyl-4-phenyl-4-(2-pyridinyl)-, bromide (1:1)
CAS Number:
2110-31-8
Molecular Formula:
C20H25BrN2O
Molecular Weight:
389.3293
IUPAC Name:
diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium;bromide
InChI:
InChI=1S/C20H25N2O.BrH/c1-4-22(3,5-2)17-11-15-20(23,18-12-7-6-8-13-18)19-14-9-10-16-21-19;/h6-10,12-14,16,23H,4-5,17H2,1-3H3;1H/q+1;/p-1
InChI Key:
YTMCJJJPDORKBE-UHFFFAOYSA-M
SMILES:
CC[N+](CC#CC(c1ccccn1)(c1ccccc1)O)(CC)C.[Br-]
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.115g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
389.337g/mol
Monoisotopic Mass:
388.115g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
33.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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