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Chlorpromazine and lithium carbonate (2:9)

PubChem CID
145453378
Structure
Chlorpromazine and lithium carbonate (2:9)_small.png
Chlorpromazine and lithium carbonate (2:9)_3D_Structure.png
Molecular Formula
Synonyms
  • NIOSH/FG0410000
  • Chlorpromazine and lithium carbonate (2:9)
  • Lithium carbonate and chlorpromazine (9:2)
  • FG04100000
  • Carbonic acid, dilithium salt and 2-chloro-10-(3-(dimethylamino)propyl)phenothiazine (9:2)
Molecular Weight
1303 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2019-12-11
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Chlorpromazine and lithium carbonate (2:9).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

octadecalithium;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;nonacarbonate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/2C17H19ClN2S.9CH2O3.18Li/c2*1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;9*2-1(3)4;;;;;;;;;;;;;;;;;;/h2*3-4,6-9,12H,5,10-11H2,1-2H3;9*(H2,2,3,4);;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;18*+1/p-18
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

ITSQVWFUIOHIST-UHFFFAOYSA-A
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C43H38Cl2Li18N4O27S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1303 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
33
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1302.342252 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1302.342252 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
632Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
96
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
358
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
29
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

7 Information Sources

CONTENTS