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Taurinamide Relative Compound

CAT: 0572-TRC-T785990-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T785990-50MGSize:50 mg
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CAS Number
19388-88-6
Hazard Statement
No Data Available
Smiles
O=S1(=O)CC[N@@]2CN3CCS(=O)(=O)N(C3)CN4C[N@@](CCS4(=O)=O)CN5CCS(=O)(=O)N(C5)CN1C2
Molecular Formula
C16 H32 N8 O8 S4
Molecular Weight
592.734
InChI
InChI=1S/C16H32N8O8S4/c25-33(26)5-1-17-9-18-2-6-34(27,28)22(12-18)16-24-14-20(4-8-36(24,31)32)10-19-3-7-35(29,30)23(13-19)15-21(33)11-17/h1-16H2
Additionnal Information
IUPAC name: (7S,19R)-4λ6,12λ6,16λ6,24λ6-tetrathia-1,3,7,9,13,15,19,21-octazapentacyclo[19.3.1.13,7.19,13.115,19]octacosane 4,4,12,12,16,16,24,24-octaoxide

Chemical Information

4lambda6,12lambda6,16lambda6,24lambda6-Tetrathia-1,3,7,9,13,15,19,21-octazapentacyclo[19.3.1.13,7.19,13.115,19]octacosane 4,4,12,12,16,16,24,24-octaoxide
CAS Number19388-88-6
PubChem CID169447360
IUPAC Name4lambda6,12lambda6,16lambda6,24lambda6-tetrathia-1,3,7,9,13,15,19,21-octazapentacyclo[19.3.1.13,7.19,13.115,19]octacosane 4,4,12,12,16,16,24,24-octaoxide
Molecular FormulaC16H32N8O8S4
Molecular Weight592.7
XLogP-2.8
Topological Polar Surface Area196
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count16
Rotatable Bond Count0
Heavy Atom Count36
Formal Charge0
Complexity1070
SMILES
C1CS(=O)(=O)N2CN1CN3CCS(=O)(=O)N(C3)CN4CN(CCS4(=O)=O)CN5CCS(=O)(=O)N(C5)C2
InChI
InChI=1S/C16H32N8O8S4/c25-33(26)5-1-17-9-18-2-6-34(27,28)22(12-18)16-24-14-20(4-8-36(24,31)32)10-19-3-7-35(29,30)23(13-19)15-21(33)11-17/h1-16H2
InChIKey
FZQNSCZUBIUKPQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4lambda6,12lambda6,16lambda6,24lambda6-Tetrathia-1,3,7,9,13,15,19,21-octazapentacyclo[19.3.1.13,7.19,13.115,19]octacosane 4,4,12,12,16,16,24,24-octaoxide
CAS: 19388-88-6
CID: 169447360
Formula: C16H32N8O8S4
MW: 592.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight592.7
XLogP3-2.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count16
Rotatable Bond Count0
Exact Mass592.12259470
Monoisotopic Mass592.12259470
Topological Polar Surface Area196 Ų
Heavy Atom Count36
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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