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168037-92-1 | 1,3-Dithiane-2-propanamine, 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,β-dimethyl-, (βR)-
CAS No: 168037-92-1 Catalog No: AG001XQS MDL No:
Product Description
Catalog Number:
AG001XQS
Chemical Name:
1,3-Dithiane-2-propanamine, 2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,β-dimethyl-, (βR)-
CAS Number:
168037-92-1
Molecular Formula:
C27H39NO4S2
Molecular Weight:
505.7329
IUPAC Name:
(2R)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
InChI:
InChI=1S/C27H39NO4S2/c1-20(19-28(2)13-12-21-8-10-23(29-3)25(16-21)31-5)18-27(33-14-7-15-34-27)22-9-11-24(30-4)26(17-22)32-6/h8-11,16-17,20H,7,12-15,18-19H2,1-6H3/t20-/m1/s1
InChI Key:
MVSRAALPTQIRFB-HXUWFJFHSA-N
SMILES:
COc1ccc(cc1OC)CCN(C[C@@H](CC1(SCCCS1)c1ccc(c(c1)OC)OC)C)C
Properties
Complexity:
577
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
505.232g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
505.732g/mol
Monoisotopic Mass:
505.232g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
90.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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