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N1-(7-chloro-4-quinolyl)-N2,N2,2-trimethyl-propane-1,2-diamine; 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-propan-1-amine

PubChem CID
71596238
Structure
N1-(7-chloro-4-quinolyl)-N2,N2,2-trimethyl-propane-1,2-diamine; 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-propan-1-amine_small.png
Molecular Formula
Synonyms
  • TDR58846 and DES
  • TDR58846 with DES
  • TDR58846 and desipramine
  • TDR58846 with desipramine
  • TDR58846 + DES
Molecular Weight
544.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-07-09
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N1-(7-chloro-4-quinolyl)-N2,N2,2-trimethyl-propane-1,2-diamine; 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-propan-1-amine.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-N-(7-chloroquinolin-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C18H22N2.C15H20ClN3/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;1-15(2,19(3)4)10-18-13-7-8-17-14-9-11(16)5-6-12(13)14/h2-5,7-10,19H,6,11-14H2,1H3;5-9H,10H2,1-4H3,(H,17,18)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

OMFZVQDCCQHLIR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(C)(CNC1=C2C=CC(=CC2=NC=C1)Cl)N(C)C.CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C33H42ClN5
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
544.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
543.3128741 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
543.3128741 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
43.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
560
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Information Sources

CONTENTS