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CID 32730308

PubChem CID
32730308
Structure
CID 32730308_small.png
Molecular Formula
Status
Non-live
Molecular Weight
365.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 32730308.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl-[(1R)-2-[[5-(phenoxymethyl)furan-2-carbonyl]amino]-1-phenylethyl]azanium

2.1.2 InChI

InChI=1S/C22H24N2O3/c1-24(2)20(17-9-5-3-6-10-17)15-23-22(25)21-14-13-19(27-21)16-26-18-11-7-4-8-12-18/h3-14,20H,15-16H2,1-2H3,(H,23,25)/p+1/t20-/m0/s1

2.1.3 InChIKey

PDTGCWVOOSUCTG-FQEVSTJZSA-O

2.1.4 SMILES

C[NH+](C)[C@@H](CNC(=O)C1=CC=C(O1)COC2=CC=CC=C2)C3=CC=CC=C3

2.2 Molecular Formula

C22H25N2O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
365.4 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
365.18651766 g/mol
Property Name
Monoisotopic Mass
Property Value
365.18651766 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.9 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
445
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS