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Also known as: 943969-38-8, Dtxsid901115497, Alpha1-[[[6-(4-phenylbutoxy)hexyl](phenylmethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol
Molecular Formula
C39H49NO4
Molecular Weight
595.8  g/mol
InChI Key
PSHAXLAATQLRBM-UHFFFAOYSA-N

CAS 943969-38-8
1 2D Structure

CAS 943969-38-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
2.1.2 InChI
InChI=1S/C39H49NO4/c41-31-37-28-36(23-24-39(37)44-32-35-21-10-5-11-22-35)38(42)30-40(29-34-19-8-4-9-20-34)25-13-1-2-14-26-43-27-15-12-18-33-16-6-3-7-17-33/h3-11,16-17,19-24,28,38,41-42H,1-2,12-15,18,25-27,29-32H2
2.1.3 InChI Key
PSHAXLAATQLRBM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)CCCCOCCCCCCN(CC2=CC=CC=C2)CC(C3=CC(=C(C=C3)OCC4=CC=CC=C4)CO)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 943969-38-8

2. Dtxsid901115497

3. Alpha1-[[[6-(4-phenylbutoxy)hexyl](phenylmethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol

2.3 Create Date
2017-01-24
3 Chemical and Physical Properties
Molecular Weight 595.8 g/mol
Molecular Formula C39H49NO4
XLogP37.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count21
Exact Mass595.36615904 g/mol
Monoisotopic Mass595.36615904 g/mol
Topological Polar Surface Area62.2 Ų
Heavy Atom Count44
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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