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30953-88-9 | Piperidinium, 1-(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-1-methyl-, iodide, (S)- (8CI,9CI)
CAS No: 30953-88-9 Catalog No: AG0031RE MDL No:
Product Description
Catalog Number:
AG0031RE
Chemical Name:
Piperidinium, 1-(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-1-methyl-, iodide, (S)- (8CI,9CI)
CAS Number:
30953-88-9
Molecular Formula:
C21H34INO
Molecular Weight:
443.4052
IUPAC Name:
(1S)-1-cyclohexyl-3-(1-methylpiperidin-1-ium-1-yl)-1-phenylpropan-1-ol;iodide
InChI:
InChI=1S/C21H34NO.HI/c1-22(16-9-4-10-17-22)18-15-21(23,19-11-5-2-6-12-19)20-13-7-3-8-14-20;/h2,5-6,11-12,20,23H,3-4,7-10,13-18H2,1H3;1H/q+1;/p-1/t21-;/m1./s1
InChI Key:
YKZFNZSNUCCJKU-ZMBIFBSDSA-M
SMILES:
C[N+]1(CCCCC1)CC[C@@](c1ccccc1)(C1CCCCC1)O.[I-]
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
443.169g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
443.413g/mol
Monoisotopic Mass:
443.169g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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