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TM5275 sodium 25mg

CAT: 0628-A20462-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A20462-25Size:25 mg
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CAS Number
1103926-82-4

Chemical Information

tm5275 sodium salt
CAS Number1103926-82-4
PubChem CID53240409
IUPAC Namesodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate
Molecular FormulaC28H27ClN3NaO5
Molecular Weight544.0
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity752
SMILES
C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)COCC(=O)NC4=C(C=C(C=C4)Cl)C(=O)[O-].[Na+]
InChI
InChI=1S/C28H28ClN3O5.Na/c29-22-11-12-24(23(17-22)28(35)36)30-25(33)18-37-19-26(34)31-13-15-32(16-14-31)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21;/h1-12,17,27H,13-16,18-19H2,(H,30,33)(H,35,36);/q;+1/p-1
InChIKey
JSHSGBIWNPQCQZ-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of tm5275 sodium salt
CAS: 1103926-82-4
CID: 53240409
Formula: C28H27ClN3NaO5
MW: 544.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass543.1536929
Monoisotopic Mass543.1536929
Topological Polar Surface Area102 Ų
Heavy Atom Count38
Formal Charge0
Complexity752
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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