Research chemical
CAS Number: 5863-47-8
![1-Butanaminium, N-[4-[[4-[butyl(2-sulfoethyl)amino]phenyl][4-[(4-ethoxyphenyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-(2-sulfoethyl)-, inner salt, sodium salt (1:1) molecular structure, CAS 5863-47-8](/structure-images/5863-47-8.png?v=struct-v3)
Product details
PubChem CID
165364
Exact Mass
757.283138
InChIKey
NETSNTQRMHVIEK-UHFFFAOYSA-M
IUPAC Name
sodium 2-[N-butyl-4-[[4-[butyl(2-sulfonatoethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(4-ethoxyanilino)phenyl]methyl]anilino]ethanesulfonate
SMILES String
CCCCN(CCS(=O)(=O)[O-])C1=CC=C(C=C1)C(=C2C=CC(=[N+](CCCC)CCS(=O)(=O)[O-])C=C2)C3=CC=C(C=C3)NC4=CC=C(C=C4)OCC.[Na+]
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
1-Butanaminium, N-[4-[[4-[butyl(2-sulfoethyl)amino]phenyl][4-[(4-ethoxyphenyl)amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-(2-sulfoethyl)-, inner salt, sodium salt (1:1) is identified by CAS 5863-47-8, with molecular formula C39H48N3NaO7S2, molecular weight 757.9, InChIKey NETSNTQRMHVIEK-UHFFFAOYSA-M.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Availability, pack size, lead time, and pricing are confirmed through RFQ.
For laboratory research and professional procurement workflows.
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
52
H-bond acceptors
10
H-bond donors
1
Rotatable bonds
19
Ring count
4
Aromatic rings
3
Topological polar surface area
141.91 Ų
Computed LogP
3.71
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
90 g/mol, PubChem CID 165364.
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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.