Research chemical
CAS Number: 68568-82-1
![Phenol, 2,2'-[[[(2-hydroxy-5-octylphenyl)methyl]imino]bis(2,1-ethanediyliminomethylene)]bis[4-octyl-, calcium salt (1:?) molecular structure, CAS 68568-82-1](/structure-images/68568-82-1.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
110601
Exact Mass
795.559084
InChIKey
RWWNWXPUTUJRBY-UHFFFAOYSA-L
IUPAC Name
calcium 2-[[2-[(2-hydroxy-5-octylphenyl)methyl-[2-[(5-octyl-2-oxidophenyl)methylamino]ethyl]amino]ethylamino]methyl]-4-octylphenolate
SMILES String
CCCCCCCCC1=CC(=C(C=C1)[O-])CNCCN(CCNCC2=C(C=CC(=C2)CCCCCCCC)[O-])CC3=C(C=CC(=C3)CCCCCCCC)O.[Ca+2]
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
Phenol, 2,2'-[[[(2-hydroxy-5-octylphenyl)methyl]imino]bis(2,1-ethanediyliminomethylene)]bis[4-octyl-, calcium salt (1:?) is identified by CAS 68568-82-1, with molecular formula C49H77CaN3O3, molecular weight 796.2, InChIKey RWWNWXPUTUJRBY-UHFFFAOYSA-L.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
56
H-bond acceptors
6
H-bond donors
3
Rotatable bonds
33
Ring count
3
Aromatic rings
3
Topological polar surface area
93.65 Ų
Computed LogP
10.25
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
Phenol, 2,2'-[[[(2-hydroxy-5-octylphenyl)methyl]imino]bis(2,1-ethanediyliminomethylene)]bis[4-octyl-, calcium salt (1:? ) (CAS 68568-82-1) is maintained as a commercial cas reference with formula C49H77CaN3O3, molecular weight 796.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.