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CID 31319340

PubChem CID
31319340
Structure
CID 31319340_small.png
Molecular Formula
Status
Non-live
Molecular Weight
371.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 31319340.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium

2.1.2 InChI

InChI=1S/C21H26N2O4/c1-4-25-18-8-5-16(6-9-18)13-23(3)15(2)21(24)22-12-17-7-10-19-20(11-17)27-14-26-19/h5-11,15H,4,12-14H2,1-3H3,(H,22,24)/p+1/t15-/m0/s1

2.1.3 InChIKey

WRPBYLBJVYDOLX-HNNXBMFYSA-O

2.1.4 SMILES

CCOC1=CC=C(C=C1)C[NH+](C)[C@@H](C)C(=O)NCC2=CC3=C(C=C2)OCO3

2.2 Molecular Formula

C21H27N2O4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
371.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
371.19708235 g/mol
Property Name
Monoisotopic Mass
Property Value
371.19708235 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.2 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
467
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