Research chemical
CAS Number: 53213-87-9
![Benzothiazolium, 3-hexyl-2-[3-(3-hexyl-2(3H)-benzothiazolylidene)-1-propen-1-yl]-, iodide (1:1) molecular structure, CAS 53213-87-9](/structure-images/53213-87-9.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
15014833
Exact Mass
604.14429
InChIKey
NTVGGYAQVRBHAB-UHFFFAOYSA-M
IUPAC Name
(2Z)-3-hexyl-2-[(E)-3-(3-hexyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
SMILES String
CCCCCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCCCCC)Sc2ccccc21.[I-]
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Benzothiazolium, 3-hexyl-2-[3-(3-hexyl-2(3H)-benzothiazolylidene)-1-propen-1-yl]-, iodide (1:1) is identified by CAS 53213-87-9, with molecular formula C29H37IN2S2, molecular weight 604.7, InChIKey NTVGGYAQVRBHAB-UHFFFAOYSA-M.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
34
H-bond acceptors
2
H-bond donors
0
Rotatable bonds
12
Ring count
4
Aromatic rings
3
Topological polar surface area
7.12 Ų
Computed LogP
5.82
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
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, 3-hexyl-2-[3-(3-hexyl-2(3H)-benzothiazolylidene)-1-propen-1-yl]-, iodide (1:1) (CAS 53213-87-9) is maintained as a commercial cas reference with formula C29H37IN2S2, molecular weight 604. 70 g/mol, PubChem CID 15014833.
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, drug-like rule profile.
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.