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Aclatonium Napadisilate

CAT: 0572-TRC-A550770-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A550770-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
55077-30-0
Synonyms
Aclatonium Napadisilate
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CC(OC(=O)C)C(=O)OCC[N+](C)(C)C.CC(OC(=O)C)C(=O)OCC[N+](C)(C)C.[O-]S(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)[O-]
Molecular Formula
2 C10 H20 N O4 . C10 H6 O6 S2
Molecular Weight
722.821
InChI
InChI=1S/2C10H20NO4.C10H8O6S2/c2*1-8(15-9(2)12)10(13)14-7-6-11(3,4)5;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*8H,6-7H2,1-5H3;1-6H,(H,11,12,13)(H,14,15,16)/q2*+1;/p-2
Additionnal Information
IUPAC name: 2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium;naphthalene-1,5-disulfonate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Aclatonium Napadisilate

similar in chem struct to kassein R, component of pueraria root (popular in China & Japan as crude drug)

CAS Number55077-30-0
PubChem CID6918580
IUPAC Namebis(2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium);naphthalene-1,5-disulfonate
Molecular FormulaC30H46N2O14S2
Molecular Weight722.8
Topological Polar Surface Area236
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Heavy Atom Count48
Formal Charge0
Complexity655
SMILES
CC(C(=O)OCC[N+](C)(C)C)OC(=O)C.CC(C(=O)OCC[N+](C)(C)C)OC(=O)C.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-]
InChI
InChI=1S/2C10H20NO4.C10H8O6S2/c2*1-8(15-9(2)12)10(13)14-7-6-11(3,4)5;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*8H,6-7H2,1-5H3;1-6H,(H,11,12,13)(H,14,15,16)/q2*+1;/p-2
InChIKey
HELVYVGHOJPCEV-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Aclatonium Napadisilate
CAS: 55077-30-0
CID: 6918580
Formula: C30H46N2O14S2
MW: 722.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight722.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Exact Mass722.23904649
Monoisotopic Mass722.23904649
Topological Polar Surface Area236 Ų
Heavy Atom Count48
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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