Basic information
- CAS
4941-16-6- Standard SMILES
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CCC(C)C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1- InChIKey
VNDCEDQHPARBRZ-UHFFFAOYSA-N- Molecular formula
- C29H43N3O4S2
- Average molar mass
- 561.8 g/mol
- Monoisotopic mass
- 561.26949921
Names & identifiers
- Preferred name
- 1,5,9-Triazacyclododecane, 9-(3-methylbutyl)-3-methylene-1,5-bis[(4-methylphenyl)sulfonyl]-
- IUPAC
- 9-(3-methylbutyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Names & synonyms
4941-16-6NSC7017911,5,9-triazacyclododecane, 9-(3-methylbutyl)-3-methylene-1,5-bis[(4-methylphenyl)sulfonyl]-CHEMBL270115SCHEMBL13925184DTXSID003279219-isopentyl-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane1,5-Bis(4-methylbenzene-1-sulfonyl)-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane9-Isopentyl-3-methylene-1,5-bis((4-methylphenyl)sulfonyl)-1,5,9-triazacyclododecane hydrochloride
Database identifiers
- CAS
4941-16-6- PubChem CID
- 396236
- DTXSID
DTXSID00327921- ChEMBL
CHEMBL270115
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 869
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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