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Clamikalant sodium

CAT: 0127-BUP20080-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20080-01Size:5 mg
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CAS Number
261717-22-0
Synonyms
HMR 1098 , HMR1098
Purity
=98%
Smiles
C(CCCCC[Se]C1=CC=CC=C1)N2C(C(=O)N(CC(OC)=O)C2=O)(C3=CC=CC=C3)C4=CC=CC=C4

Chemical Information

Clamikalant monosodium

KATP channel blocker; structure in first source

CAS Number261717-22-0
PubChem CID23697157
IUPAC Namesodium (5-chloro-2-methoxybenzoyl)-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]azanide
Molecular FormulaC19H21ClN3NaO5S2
Molecular Weight494.0
Topological Polar Surface Area135
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity695
SMILES
CNC(=S)NS(=O)(=O)C1=C(C=CC(=C1)CC[N-]C(=O)C2=C(C=CC(=C2)Cl)OC)OC.[Na+]
InChI
InChI=1S/C19H22ClN3O5S2.Na/c1-21-19(29)23-30(25,26)17-10-12(4-6-16(17)28-3)8-9-22-18(24)14-11-13(20)5-7-15(14)27-2;/h4-7,10-11H,8-9H2,1-3H3,(H3,21,22,23,24,29);/q;+1/p-1
InChIKey
SUEVHDKFEXAKAF-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Clamikalant monosodium
CAS: 261717-22-0
CID: 23697157
Formula: C19H21ClN3NaO5S2
MW: 494.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass493.0508851
Monoisotopic Mass493.0508851
Topological Polar Surface Area135 Ų
Heavy Atom Count31
Formal Charge0
Complexity695
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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