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CID 51499614

PubChem CID
51499614
Structure
CID 51499614_small.png
Molecular Formula
Status
Non-live
Molecular Weight
394.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51499614.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-(2,7-dimethyl-1H-indol-3-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]ethyl-dimethylazanium

2.1.2 InChI

InChI=1S/C24H31N3O2/c1-17-9-8-11-20-21(18(2)25-24(17)20)15-23(28)27(14-13-26(3)4)16-19-10-6-7-12-22(19)29-5/h6-12,25H,13-16H2,1-5H3/p+1

2.1.3 InChIKey

GVNMLTFUIOIZJR-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C2C(=CC=C1)C(=C(N2)C)CC(=O)N(CC[NH+](C)C)CC3=CC=CC=C3OC

2.2 Molecular Formula

C24H32N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
394.5 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
2
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
394.24945227 g/mol
Property Name
Monoisotopic Mass
Property Value
394.24945227 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.8 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
526
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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