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Octenidine saccharin

CAT: 0013-GTR19211478-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211478-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Octenidine saccharin
CAS Number
86767-75-1
Field of Research
Infectious Disease & Virology, Pharmacology & Drug Discovery
Smiles
O=S1 (C2=CC=CC=C2C (N1) =O) =O.CCCCCCCC/N=C (C=C3) /C=CN3CCCCCCCCCCN4C=C/C (C=C4) =N/CCCCCCCC.O=S5 (C6=CC=CC=C6C (N5) =O) =O
Molecular Formula
C50H72N6O6S2
Molecular Weight
917.27
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Octenidine Saccharin
CAS Number86767-75-1
PubChem CID3047799
IUPAC Namebis(1,1-dioxo-1,2-benzothiazol-3-one);N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine
Molecular FormulaC50H72N6O6S2
Molecular Weight917.3
Topological Polar Surface Area174
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count25
Heavy Atom Count64
Formal Charge0
Complexity994
SMILES
CCCCCCCCN=C1C=CN(C=C1)CCCCCCCCCCN2C=CC(=NCCCCCCCC)C=C2.C1=CC=C2C(=C1)C(=O)NS2(=O)=O.C1=CC=C2C(=C1)C(=O)NS2(=O)=O
InChI
InChI=1S/C36H62N4.2C7H5NO3S/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;2*9-7-5-3-1-2-4-6(5)12(10,11)8-7/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1-4H,(H,8,9)
InChIKey
OBHFLBIBWSFADO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Octenidine Saccharin
CAS: 86767-75-1
CID: 3047799
Formula: C50H72N6O6S2
MW: 917.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight917.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count25
Exact Mass916.49547638
Monoisotopic Mass916.49547638
Topological Polar Surface Area174 Ų
Heavy Atom Count64
Formal Charge0
Complexity994
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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