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CAS 943969-38-8

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CHEMISTRY

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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 Formula	C₃₉H₄₉NO₄
Molecular Weight	595.8 g/mol
XLogP3	7.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	21
Exact Mass	595.36615904 g/mol
Monoisotopic Mass	595.36615904 g/mol
Topological Polar Surface Area	62.2 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	688
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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