Basic information
- CAS
63869-14-7- Standard SMILES
NC(CSS(=O)(=O)O)=NC12CC3CC(CC(C3)C1)C2.NC(CSS(=O)(=O)O)=NC12CC3CC(CC(C3)C1)C2.NC(CSS(=O)(=O)O)=NC12CC3CC(CC(C3)C1)C2.NC(CSS(=O)(=O)O)=NC12CC3CC(CC(C3)C1)C2.O- InChIKey
INFKGGOPQPNWRD-UHFFFAOYSA-N- Molecular formula
- C48H82N8O13S8
- Average molar mass
- 1,235.7 g/mol
- Monoisotopic mass
- 1,234.3767041
Names & identifiers
- Preferred name
- Methanethiol, (N-1-adamantyl)amidino-, hydrogen sulfate (ester) hydrate
- IUPAC
- tetrakis(1-[(1-amino-2-sulfosulfanylethylidene)amino]adamantane);hydrate
Names & synonyms
63869-14-7Methanethiol, (N-1-adamantyl)amidino-, hydrogen sulfate (ester) hydrateDTXSID70213347S-((N-1-Adamantylamidino)methyl) hydrogen thiosulfate, hydrate (4:1)Thiosulfuric acid (H2S2O3), S-(2-imino-2-(tricyclo(3.3.1.13,7)dec-1-ylamino)ethyl) ester, hydrate (4:1)RefChem:352423DTXCID70135838S-{(2Z)-2-[(Adamantan-1-yl)imino]-2-aminoethyl} hydrogen sulfurothioate--water (4/1)
Database identifiers
- CAS
63869-14-7- PubChem CID
- 64446
- DTXSID
DTXSID70213347
Properties
Computed structural properties
- Topological polar surface area
- 507 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 16
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 454
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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