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Dipotassium;7-chloro-2,2-dihydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

PubChem CID
21124618
Structure
Dipotassium;7-chloro-2,2-dihydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate_small.png
Dipotassium;7-chloro-2,2-dihydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate_3D_Structure.png
Molecular Formula
Molecular Weight
409.92 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-12-05
  • Modify:
    2024-12-14
See also: Clorazepate Dipotassium (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Dipotassium;7-chloro-2,2-dihydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dipotassium;7-chloro-2,2-dihydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C16H13ClN2O4.2K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-14(15(20)21)16(22,23)19-12;;/h1-8,14,19,22-23H,(H,20,21);;/q;2*+1/p-1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

CKTUQKJAQQJZTJ-UHFFFAOYSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC=C(C=C1)C2=NC(C(NC3=C2C=C(C=C3)Cl)(O)O)C(=O)[O-].[K+].[K+]
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C16H12ClK2N2O4+
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

15585-90-7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
409.92 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
408.9759725 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
408.9759725 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
105Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
485
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
1
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 Classification

5.1 ChemIDplus

6 Information Sources

CONTENTS