Research chemical
CAS Number: 400051-84-5
Product details
For laboratory research and professional procurement workflows.
PubChem CID
118705408
Exact Mass
701.313472
InChIKey
BMICCHYLJBUIFT-UHFFFAOYSA-N
IUPAC Name
4-[(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
SMILES String
CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc21
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.
2-(5-(1-(5-(2,5-dioxo-pyrrolidin-1-yloxycarbonyl)-pentyl)-3,3-dimethyl-1,3-dihydro-indol-2-ylidene)-penta-1,3-dienyl)-3,3-dimethyl-1-(4-sulfobutyl)-4,5-dihydro-3h-indolium hydroxide, inner salt is identified by CAS 400051-84-5, with molecular formula C39H47N3O7S, molecular weight 701.9, InChIKey BMICCHYLJBUIFT-UHFFFAOYSA-N.
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.
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
50
H-bond acceptors
10
H-bond donors
0
Rotatable bonds
15
Ring count
5
Aromatic rings
2
Topological polar surface area
127.13 Ų
Computed LogP
6.35
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 118705408.
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.