Research chemical
CAS Number: 2129525-69-3
![3-[2-[5-[1-[6-[3-(Cyclooct-4-en-1-yloxycarbonylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate molecular structure, CAS 2129525-69-3](/structure-images/2129525-69-3.png?v=struct-v3)
Product details
PubChem CID
176418800
Exact Mass
958.352637
InChIKey
NOAVEHFDKWMOKQ-UHFFFAOYSA-N
SMILES String
CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCNC(=O)OC3CCC=CCCC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
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.
3-[2-[5-[1-[6-[3-(Cyclooct-4-en-1-yloxycarbonylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is identified by CAS 2129525-69-3, with molecular formula C46H62N4O12S3, molecular weight 959.2, InChIKey NOAVEHFDKWMOKQ-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.
For laboratory research and professional procurement workflows.
Heavy atom count
65
H-bond acceptors
16
H-bond donors
4
Rotatable bonds
20
Ring count
5
Aromatic rings
2
Topological polar surface area
239.62 Ų
Computed LogP
6.97
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
20 g/mol, PubChem CID 176418800.
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.