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2110-44-3 | 2-Butyn-1-aminium, 4-cyclohexyl-N,N-diethyl-4-hydroxy-N-methyl-4-phenyl-, bromide (1:1)
CAS No: 2110-44-3 Catalog No: AG002L4A MDL No:
Product Description
Catalog Number:
AG002L4A
Chemical Name:
2-Butyn-1-aminium, 4-cyclohexyl-N,N-diethyl-4-hydroxy-N-methyl-4-phenyl-, bromide (1:1)
CAS Number:
2110-44-3
Molecular Formula:
C21H32BrNO
Molecular Weight:
394.3889
IUPAC Name:
(4-cyclohexyl-4-hydroxy-4-phenylbut-2-ynyl)-diethyl-methylazanium;bromide
InChI:
InChI=1S/C21H32NO.BrH/c1-4-22(3,5-2)18-12-17-21(23,19-13-8-6-9-14-19)20-15-10-7-11-16-20;/h6,8-9,13-14,20,23H,4-5,7,10-11,15-16,18H2,1-3H3;1H/q+1;/p-1
InChI Key:
ONJDEBPQOLJIOJ-UHFFFAOYSA-M
SMILES:
CC[N+](CC#CC(c1ccccc1)(C1CCCCC1)O)(CC)C.[Br-]
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.167g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
394.397g/mol
Monoisotopic Mass:
393.167g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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