Research chemical
CAS Number: 1246943-88-3
![trihydrogen 1-ethyl-2-[5-[1-(6-{[(4-{[({2-[3-[1-(5-carboxylatopentyl)-3,3-dimethyl-5-(oxidodioxo-lambda6-sulfanyl)-2,3-dihydro-1H-indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[3-(oxidodioxo-lambda6-sulfanyl)pr opyl]-3H-indol-1-ium-5-yl}methyl)amino]carbonyl}phenyl)m molecular structure, CAS 1246943-88-3](/structure-images/1246943-88-3.png?v=struct-v3)
PubChem CID
177926996
Exact Mass
1444.513965
InChIKey
PCMPQWGUUFYGJN-UHFFFAOYSA-N
IUPAC Name
2-[5-[1-[6-[[4-[[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-5-yl]methylcarbamoyl]phenyl]methylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
SMILES String
CC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCc3ccc(C(=O)NCc4ccc5c(c4)C(C)(C)C(/C=C/C=C4/N(CCCCCC(=O)O)c6ccc(S(=O)(=O)O)cc6C4(C)C)=[N+]5CCCS(=O)(=O)[O-])cc3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
trihydrogen 1-ethyl-2-[5-[1-(6-{[(4-{[({2-[3-[1-(5-carboxylatopentyl)-3,3-dimethyl-5-(oxidodioxo-lambda6-sulfanyl)-2,3-dihydro-1H-indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[3-(oxidodioxo-lambda6-sulfanyl)pr opyl]-3H-indol-1-ium-5-yl}methyl)amino]carbonyl}phenyl)m is identified by CAS 1246943-88-3, with molecular formula C74H88N6O16S4, molecular weight 1445.8, InChIKey PCMPQWGUUFYGJN-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Product details
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
100
H-bond acceptors
22
H-bond donors
5
Rotatable bonds
30
Ring count
9
Aromatic rings
5
Topological polar surface area
331.14 Ų
Computed LogP
11.28
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
80 g/mol, PubChem CID 177926996.
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.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.