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Benzyl-[4-[4-[4-[benzyl(methyl)azaniumyl]butanoyl]phenyl]-4-oxobutyl]-methylazanium;dichloride

PubChem CID
44657296
Structure
Benzyl-[4-[4-[4-[benzyl(methyl)azaniumyl]butanoyl]phenyl]-4-oxobutyl]-methylazanium;dichloride_small.png
Benzyl-[4-[4-[4-[benzyl(methyl)azaniumyl]butanoyl]phenyl]-4-oxobutyl]-methylazanium;dichloride_3D_Structure.png
Molecular Formula
Molecular Weight
529.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2010-03-11
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzyl-[4-[4-[4-[benzyl(methyl)azaniumyl]butanoyl]phenyl]-4-oxobutyl]-methylazanium;dichloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl-[4-[4-[4-[benzyl(methyl)azaniumyl]butanoyl]phenyl]-4-oxobutyl]-methylazanium;dichloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C30H36N2O2.2ClH/c1-31(23-25-11-5-3-6-12-25)21-9-15-29(33)27-17-19-28(20-18-27)30(34)16-10-22-32(2)24-26-13-7-4-8-14-26;;/h3-8,11-14,17-20H,9-10,15-16,21-24H2,1-2H3;2*1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MOSVUIQYRSZJHS-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C[NH+](CCCC(=O)C1=CC=C(C=C1)C(=O)CCC[NH+](C)CC2=CC=CC=C2)CC3=CC=CC=C3.[Cl-].[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C30H38Cl2N2O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
529.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
528.2310338 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
528.2310338 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
43 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
535
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Information Sources

CONTENTS