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Iminoctadine acetate

CAT: 0926-FI184549Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-FI184549Size:10 g
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CAS Number
39202-40-9
Molecular Formula
C18H41N7• (C2H4O2) x
Controlled
No

Chemical Information

Acetic acid--N,N'-[azanediyldi(octane-8,1-diyl)]diguanidine (3/1)

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CAS Number39202-40-9
PubChem CID176516703
IUPAC Nameacetic acid;1-[8-[8-(diaminomethylideneamino)octylamino]octyl]guanidine
Molecular FormulaC24H53N7O6
Molecular Weight535.7
Topological Polar Surface Area250
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count9
Rotatable Bond Count19
Heavy Atom Count37
Formal Charge0
Complexity358
SMILES
CC(=O)O.CC(=O)O.CC(=O)O.C(CCCCNC(=N)N)CCCNCCCCCCCCN=C(N)N
InChI
InChI=1S/C18H41N7.3C2H4O2/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22;3*1-2(3)4/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25);3*1H3,(H,3,4)
InChIKey
FKWDSATZSMJRLC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acetic acid--N,N'-[azanediyldi(octane-8,1-diyl)]diguanidine (3/1)
CAS: 39202-40-9
CID: 176516703
Formula: C24H53N7O6
MW: 535.7
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight535.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count9
Rotatable Bond Count19
Exact Mass535.40573244
Monoisotopic Mass535.40573244
Topological Polar Surface Area250 Ų
Heavy Atom Count37
Formal Charge0
Complexity358
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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