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30953-89-0 | Piperidinium, 1-(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-1-ethyl-, iodide, (-)- (8CI,9CI)
CAS No: 30953-89-0 Catalog No: AG0031RD MDL No:
Product Description
Catalog Number:
AG0031RD
Chemical Name:
Piperidinium, 1-(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-1-ethyl-, iodide, (-)- (8CI,9CI)
CAS Number:
30953-89-0
Molecular Formula:
C22H36INO
Molecular Weight:
457.4318
IUPAC Name:
1-cyclohexyl-3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropan-1-ol;iodide
InChI:
InChI=1S/C22H36NO.HI/c1-2-23(17-10-5-11-18-23)19-16-22(24,20-12-6-3-7-13-20)21-14-8-4-9-15-21;/h3,6-7,12-13,21,24H,2,4-5,8-11,14-19H2,1H3;1H/q+1;/p-1
InChI Key:
GPBPZUUQDMXAPV-UHFFFAOYSA-M
SMILES:
CC[N+]1(CCCCC1)CCC(c1ccccc1)(C1CCCCC1)O.[I-]
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
457.184g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
457.44g/mol
Monoisotopic Mass:
457.184g/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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