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2088-14-4 | Benzeneethanamine, β,β'-dithiobis[N,α-dimethyl-, dihydrochloride, [αS-[αR*,βS*(α'R*,β'S*)]]- (9CI)
CAS No: 2088-14-4 Catalog No: AG002JWW MDL No:
Product Description
Catalog Number:
AG002JWW
Chemical Name:
Benzeneethanamine, β,β'-dithiobis[N,α-dimethyl-, dihydrochloride, [αS-[αR*,βS*(α'R*,β'S*)]]- (9CI)
CAS Number:
2088-14-4
Molecular Formula:
C20H30Cl2N2S2
Molecular Weight:
433.5016
IUPAC Name:
(1R,2S)-N-methyl-1-[[(1R,2S)-2-(methylamino)-1-phenylpropyl]disulfanyl]-1-phenylpropan-2-amine;dihydrochloride
InChI:
InChI=1S/C20H28N2S2.2ClH/c1-15(21-3)19(17-11-7-5-8-12-17)23-24-20(16(2)22-4)18-13-9-6-10-14-18;;/h5-16,19-22H,1-4H3;2*1H/t15-,16-,19-,20-;;/m0../s1
InChI Key:
RIQHDUPVVJDDMQ-UTHYWLABSA-N
SMILES:
CN[C@H]([C@@H](c1ccccc1)SS[C@H](c1ccccc1)[C@@H](NC)C)C.Cl.Cl
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
432.123g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
433.494g/mol
Monoisotopic Mass:
432.123g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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