Research chemical
CAS Number: 63148-97-0
![Benzothiazolium, 5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-3-(3-sulfopropyl)-, inner salt, compd. with N,N-diethylethanamine (1:1) molecular structure, CAS 63148-97-0](/structure-images/63148-97-0.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
112601
Exact Mass
687.17765
InChIKey
XGDLAZBMOHDWKV-UHFFFAOYSA-N
IUPAC Name
N,N-diethylethanamine;3-[5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILES String
CCN(CC)CC.COC1=CC2=C(C=C1)SC(=CC3=[N+](C4=C(S3)C=CC(=C4)OC)CCCS(=O)(=O)[O-])N2CCCS(=O)(=O)O
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.
Benzothiazolium, 5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-3-(3-sulfopropyl)-, inner salt, compd. with N,N-diethylethanamine (1:1) is identified by CAS 63148-97-0, with molecular formula C29H41N3O8S4, molecular weight 687.9, InChIKey XGDLAZBMOHDWKV-UHFFFAOYSA-N.
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.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
44
H-bond acceptors
11
H-bond donors
1
Rotatable bonds
14
Ring count
4
Aromatic rings
3
Topological polar surface area
140.39 Ų
Computed LogP
4.68
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
Benzothiazolium, 5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-3-(3-sulfopropyl)-, inner salt, compd.
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.