Research chemical
CAS Number: 178925-55-8
![Disodium;2-[[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-[bis(2-sulfonatoethyl)carbamoyl]phenyl]tetrazol-2-ium-2-yl]-3-methoxyphenyl]-2-methoxyphenyl]tetrazol-3-ium-5-yl]benzoyl]-(2-sulfonatoethyl)amino]ethanesulfonate molecular structure, CAS 178925-55-8](/structure-images/178925-55-8.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
15250600
Exact Mass
1330.111789
InChIKey
XAZMYOQLNVTRPS-UHFFFAOYSA-L
IUPAC Name
disodium;2-[[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-[bis(2-sulfonatoethyl)carbamoyl]phenyl]tetrazol-3-ium-2-yl]-3-methoxyphenyl]-2-methoxyphenyl]tetrazol-2-ium-5-yl]benzoyl]-(2-sulfonatoethyl)amino]ethanesulfonate
SMILES String
COc1cc(-c2ccc(-[n+]3nc(-c4ccc(C(=O)N(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-])cc4)nn3-c3nc4ccccc4s3)c(OC)c2)ccc1-[n+]1nc(-c2ccc(C(=O)N(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-])cc2)nn1-c1nc2ccccc2s1.[Na+].[Na+]
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.
Disodium;2-[[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[4-[3-(1,3-benzothiazol-2-yl)-5-[4-[bis(2-sulfonatoethyl)carbamoyl]phenyl]tetrazol-2-ium-2-yl]-3-methoxyphenyl]-2-methoxyphenyl]tetrazol-3-ium-5-yl]benzoyl]-(2-sulfonatoethyl)amino]ethanesulfonate is identified by CAS 178925-55-8, with molecular formula C52H44N12Na2O16S6, molecular weight 1331.4, InChIKey XAZMYOQLNVTRPS-UHFFFAOYSA-L.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Ordering
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No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
88
H-bond acceptors
28
H-bond donors
0
Rotatable bonds
23
Ring count
10
Aromatic rings
10
Topological polar surface area
382.84 Ų
Computed LogP
-3.29
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
40 g/mol, PubChem CID 15250600.
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.
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Availability, pack size, lead time, and pricing are confirmed through RFQ.
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