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BAMEA-O16B

CAT: 0607-BA7886-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7886-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2490668-30-7
Form
A liquid
Molecular Formula
C56H111N3O6S6
Molecular Weight
1114.89
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Bamea-O16B
CAS Number2490668-30-7
PubChem CID155374948
IUPAC Name2-(dodecyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(dodecyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethylamino]propanoate
Molecular FormulaC56H111N3O6S6
Molecular Weight1114.9
XLogP18.1
Topological Polar Surface Area249
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count63
Heavy Atom Count71
Formal Charge0
Complexity1070
SMILES
CCCCCCCCCCCCSSCCOC(=O)CCNCCN(C)CCN(CCC(=O)OCCSSCCCCCCCCCCCC)CCC(=O)OCCSSCCCCCCCCCCCC
InChI
InChI=1S/C56H111N3O6S6/c1-5-8-11-14-17-20-23-26-29-32-48-66-69-51-45-63-54(60)35-38-57-39-42-58(4)43-44-59(40-36-55(61)64-46-52-70-67-49-33-30-27-24-21-18-15-12-9-6-2)41-37-56(62)65-47-53-71-68-50-34-31-28-25-22-19-16-13-10-7-3/h57H,5-53H2,1-4H3
InChIKey
WBCDKXLTOZQTMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bamea-O16B
CAS: 2490668-30-7
CID: 155374948
Formula: C56H111N3O6S6
MW: 1114.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1114.9
XLogP318.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count63
Exact Mass1113.67971531
Monoisotopic Mass1113.67971531
Topological Polar Surface Area249 Ų
Heavy Atom Count71
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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