Research chemical
CAS Number: 1222433-98-8
![5-({[4-(chloromethyl)phenyl]carbonyl}amino)-2-(1,2,2,4,8,10,10,11-octamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl)benzoate molecular structure, CAS 1222433-98-8](/structure-images/1222433-98-8.png?v=struct-v3)
Product details
PubChem CID
135885227
Exact Mass
685.270735
InChIKey
MDKDFNSJPBPHOA-UHFFFAOYSA-N
IUPAC Name
5-[[4-(chloromethyl)benzoyl]amino]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxonia-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3,5(10),8,11,13,15,17,21-nonaen-13-yl)benzoate
SMILES String
CC1=CC(C)(C)N(C)c2cc3[o+]c4cc5c(cc4c(-c4ccc(NC(=O)c6ccc(CCl)cc6)cc4C(=O)[O-])c3cc21)C(C)=CC(C)(C)N5C
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
5-({[4-(chloromethyl)phenyl]carbonyl}amino)-2-(1,2,2,4,8,10,10,11-octamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl)benzoate is identified by CAS 1222433-98-8, with molecular formula C42H40ClN3O4, molecular weight 686.2, InChIKey MDKDFNSJPBPHOA-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.
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
50
H-bond acceptors
7
H-bond donors
1
Rotatable bonds
5
Ring count
7
Aromatic rings
5
Topological polar surface area
87.01 Ų
Computed LogP
9.15
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
5-({[4-(chloromethyl)phenyl]carbonyl}amino)-2-(1,2,2,4,8,10,10,11-octamethyl-10,11-dihydro-2H-pyrano[3,2-g:5,6-g']diquinolin-1-ium-6-yl)benzoate (CAS 1222433-98-8) is maintained as a commercial cas reference with formula C42H40ClN3O4, molecular weight 686.
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.