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CID 96024088

PubChem CID
96024088
Structure
CID 96024088_small.png
Molecular Formula
Status
Non-live
Molecular Weight
278.4 g/mol
Dates
  • Create:
    2015-12-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 96024088.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-1-[(2S)-2,3-dihydro-1H-indol-2-yl]-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline

2.1.2 InChI

InChI=1S/C19H22N2/c1-12-9-14-7-8-20-19(16(14)10-13(12)2)18-11-15-5-3-4-6-17(15)21-18/h3-6,9-10,18-21H,7-8,11H2,1-2H3/t18-,19-/m0/s1

2.1.3 InChIKey

GSPLJBYJCGOOBQ-OALUTQOASA-N

2.1.4 SMILES

CC1=CC2=C(C=C1C)[C@H](NCC2)[C@@H]3CC4=CC=CC=C4N3

2.2 Molecular Formula

C19H22N2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
278.4 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
1
Property Name
Exact Mass
Property Value
278.178298710 g/mol
Property Name
Monoisotopic Mass
Property Value
278.178298710 g/mol
Property Name
Topological Polar Surface Area
Property Value
24.1 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
369
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