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Cyclotriazadisulfonamide

CAT: 0607-BA1910-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA1910-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
182316-44-5
Form
A solid
Molecular Formula
C31H39N3O4S2
Molecular Weight
581.79
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Cyclotriazadisulfonamide
CAS Number182316-44-5
PubChem CID466371
IUPAC Name9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
Molecular FormulaC31H39N3O4S2
Molecular Weight581.8
XLogP4.7
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity928
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4
InChI
InChI=1S/C31H39N3O4S2/c1-26-11-15-30(16-12-26)39(35,36)33-21-7-19-32(25-29-9-5-4-6-10-29)20-8-22-34(24-28(3)23-33)40(37,38)31-17-13-27(2)14-18-31/h4-6,9-18H,3,7-8,19-25H2,1-2H3
InChIKey
SRJIECKMPIRMJJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyclotriazadisulfonamide
CAS: 182316-44-5
CID: 466371
Formula: C31H39N3O4S2
MW: 581.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight581.8
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass581.23819908
Monoisotopic Mass581.23819908
Topological Polar Surface Area94.8 Ų
Heavy Atom Count40
Formal Charge0
Complexity928
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

Alternative Products

CatalogName
HY-134809-01Cyclotriazadisulfonamide
MBS3616778-01Cyclotriazadisulfonamide hydrochloride
HY-134809ACyclotriazadisulfonamide (hydrochloride)

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