N,N-DIMETHYLCYCLOHEXYLAMMONIUM DIBUTYLDITHIOCARBAMATE
General Information
| Mainterm | N,N-DIMETHYLCYCLOHEXYLAMMONIUM DIBUTYLDITHIOCARBAMATE |
| CAS Reg.No.(or other ID) | 149-82-6 |
| Regnum |
175.105 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57357542 |
| IUPAC Name | cyclohexyl(dimethyl)azanium;N,N-dibutylcarbamodithioate |
| InChI | InChI=1S/C9H19NS2.C8H17N/c1-3-5-7-10(9(11)12)8-6-4-2;1-9(2)8-6-4-3-5-7-8/h3-8H2,1-2H3,(H,11,12);8H,3-7H2,1-2H3 |
| InChI Key | APWMBANPMBFWLA-UHFFFAOYSA-N |
| Canonical SMILES | CCCCN(CCCC)C(=S)[S-].C[NH+](C)C1CCCCC1 |
| Molecular Formula | C17H36N2S2 |
| Wikipedia | N,N-dimethylcyclohexylammonium dibutyldithiocarbamate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 332.609 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 185.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 7 A A B g A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A A A A A A H A Q Q A A A A C C j B A A Q C A A P A A A A E A A A A A A A A A A A A A A g A A I A I A A A A A A I A g A A E A A A A E A C A A A E Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 40.8 |
| Monoisotopic Mass | 332.232 |
| Exact Mass | 332.232 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Cyclohexylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cyclohexylamines |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Cyclohexylamine - Tertiary aliphatic amine - Tertiary amine - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Amine - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group. |
From ClassyFire