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137866-72-9 | 4-Cyclohexene-1,2-diol, 3,6-bis(diethylamino)-, dihydrochloride, (1α,2β,3α,6β)- (9CI)
CAS No: 137866-72-9 Catalog No: AG0013ZR MDL No:
Product Description
Catalog Number:
AG0013ZR
Chemical Name:
4-Cyclohexene-1,2-diol, 3,6-bis(diethylamino)-, dihydrochloride, (1α,2β,3α,6β)- (9CI)
CAS Number:
137866-72-9
Molecular Formula:
C14H30Cl2N2O2
Molecular Weight:
329.3062
IUPAC Name:
(1S,2S,3R,6R)-3,6-bis(diethylamino)cyclohex-4-ene-1,2-diol;dihydrochloride
InChI:
InChI=1S/C14H28N2O2.2ClH/c1-5-15(6-2)11-9-10-12(14(18)13(11)17)16(7-3)8-4;;/h9-14,17-18H,5-8H2,1-4H3;2*1H/t11-,12-,13+,14+;;/m1../s1
InChI Key:
YVKSMWJOZJZYEO-PYOUUUKNSA-N
SMILES:
CCN([C@@H]1C=C[C@H]([C@@H]([C@H]1O)O)N(CC)CC)CC.Cl.Cl
Properties
Complexity:
237
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
328.168g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
329.306g/mol
Monoisotopic Mass:
328.168g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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