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5-[2-(4-bromophenyl)ethylamino]-5-oxopentanoic acid;1-N,1-N-dimethyl-1-thiophen-2-ylcyclohexane-1,4-diamine

PubChem CID
66633097
Structure
5-[2-(4-bromophenyl)ethylamino]-5-oxopentanoic acid;1-N,1-N-dimethyl-1-thiophen-2-ylcyclohexane-1,4-diamine_small.png
Molecular Formula
Synonyms
SCHEMBL250561
Molecular Weight
538.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-11-30
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-[2-(4-bromophenyl)ethylamino]-5-oxopentanoic acid;1-N,1-N-dimethyl-1-thiophen-2-ylcyclohexane-1,4-diamine.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

5-[2-(4-bromophenyl)ethylamino]-5-oxopentanoic acid;1-N,1-N-dimethyl-1-thiophen-2-ylcyclohexane-1,4-diamine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C13H16BrNO3.C12H20N2S/c14-11-6-4-10(5-7-11)8-9-15-12(16)2-1-3-13(17)18;1-14(2)12(11-4-3-9-15-11)7-5-10(13)6-8-12/h4-7H,1-3,8-9H2,(H,15,16)(H,17,18);3-4,9-10H,5-8,13H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CN(C)C1(CCC(CC1)N)C2=CC=CS2.C1=CC(=CC=C1CCNC(=O)CCCC(=O)O)Br
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H36BrN3O3S
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
538.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
537.16608 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
537.16608 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
124 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
485
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 Patents

5.1 Depositor-Supplied Patent Identifiers

6 Information Sources

CONTENTS