Acetamidine, 2,2'-dithiobis(N-(1-adamantylmethyl)-, dihydrochloride, hemihydrate
Basic information
- CAS
64059-02-5- Standard SMILES
Cl.Cl.Cl.Cl.NC(CSSCC(N)=NCC12CC3CC(CC(C3)C1)C2)=NCC12CC3CC(CC(C3)C1)C2.NC(CSSCC(N)=NCC12CC3CC(CC(C3)C1)C2)=NCC12CC3CC(CC(C3)C1)C2.O- InChIKey
IMPXODIHOQJCRK-UHFFFAOYSA-N- Molecular formula
- C52H90Cl4N8OS4
- Average molar mass
- 1,113.4 g/mol
- Monoisotopic mass
- 1,110.487455
Names & identifiers
- Preferred name
- Acetamidine, 2,2'-dithiobis(N-(1-adamantylmethyl)-, dihydrochloride, hemihydrate
- IUPAC
- bis(N'-(1-adamantylmethyl)-2-[[2-(1-adamantylmethylimino)-2-aminoethyl]disulfanyl]ethanimidamide);hydrate;tetrahydrochloride
Names & synonyms
Acetamidine, 2,2'-dithiobis(N-(1-adamantylmethyl)-, dihydrochloride, hemihydrate64059-02-5DTXSID602142422,2'-Dithiobis(N-(1-adamantylmethyl)acetamidine) dihydrochloride hemihydrateRefChem:315626DTXCID60136733(1Z)-N'-[(Adamantan-1-yl)methyl]{[(2E)-2-{[(adamantan-1-yl)methyl]imino}-2-aminoethyl]disulfanyl}ethanimidamide--hydrogen chloride--water (2/4/1)
Database identifiers
- CAS
64059-02-5- PubChem CID
- 64457
- DTXSID
DTXSID60214242
Properties
Computed structural properties
- Topological polar surface area
- 256 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 18
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 629
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Compound notes
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