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CID 51722479

PubChem CID
51722479
Structure
CID 51722479_small.png
Molecular Formula
Status
Non-live
Molecular Weight
413.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51722479.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R)-2-[(3R)-2,4'-dioxospiro[1H-indole-3,2'-1H-quinazoline]-3'-yl]-1-phenylethyl]-dimethylazanium

2.1.2 InChI

InChI=1S/C25H24N4O2/c1-28(2)22(17-10-4-3-5-11-17)16-29-23(30)18-12-6-8-14-20(18)27-25(29)19-13-7-9-15-21(19)26-24(25)31/h3-15,22,27H,16H2,1-2H3,(H,26,31)/p+1/t22-,25+/m0/s1

2.1.3 InChIKey

OYBOOSWHSZRNLY-WIOPSUGQSA-O

2.1.4 SMILES

C[NH+](C)[C@@H](CN1C(=O)C2=CC=CC=C2N[C@]13C4=CC=CC=C4NC3=O)C5=CC=CC=C5

2.2 Molecular Formula

C25H25N4O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
413.5 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
413.19775105 g/mol
Property Name
Monoisotopic Mass
Property Value
413.19775105 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.9 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
691
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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