Acetamidine, 2,2'-dithiobis(N-(3,5-dimethyl)-1-adamantylmethyl-, dihydrochloride, hydrate
Basic information
- CAS
64058-81-7- Standard SMILES
CC12CC3CC(C)(C1)CC(CN=C(N)CSSCC(N)=NCC14CC5CC(C)(CC(C)(C5)C1)C4)(C3)C2.Cl.Cl.O- InChIKey
BOHHEVDLDAVFQN-UHFFFAOYSA-N- Molecular formula
- C30H54Cl2N4OS2
- Average molar mass
- 621.8 g/mol
- Monoisotopic mass
- 620.3116101
Names & identifiers
- Preferred name
- Acetamidine, 2,2'-dithiobis(N-(3,5-dimethyl)-1-adamantylmethyl-, dihydrochloride, hydrate
- IUPAC
- 2-[[2-amino-2-[(3,5-dimethyl-1-adamantyl)methylimino]ethyl]disulfanyl]-N'-[(3,5-dimethyl-1-adamantyl)methyl]ethanimidamide;hydrate;dihydrochloride
Names & synonyms
2,2'-Dithiobis(N-(3,5-dimethyl)-1-adamantylmethylacetamidine) dihydrochloride hydrate64058-81-7Acetamidine, 2,2'-dithiobis(N-(3,5-dimethyl)-1-adamantylmethyl-, dihydrochloride, hydrateRefChem:315629DTXSID209825112,2'-Disulfanediylbis{N-[(3,5-dimethyladamantan-1-yl)methyl]ethanimidamide}--hydrogen chloride--water (1/2/1)
Database identifiers
- CAS
64058-81-7- PubChem CID
- 64453
- DTXSID
DTXSID20982511
Properties
Computed structural properties
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 847
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Compound notes
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