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Chlorhexidine Diacetate Impurity A

CAT: 0572-TRC-C334995-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C334995-10MGSize:10 mg
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CAS Number
152504-08-0
Synonyms
Chlorhexidine nitrile; 1-(4-Chlorophenyl)-5-[6-[(cyanocarbamimidoyl)amino]hexyl]biguanide; Imidodicarbonimidic diamide, N-(4-chlorophenyl)-N'-[6-[[(cyanoamino)iminomethyl]amino]hexyl]-; N-(4-Chlorophenyl)-N'-[6-[[(cyanoamino)iminomethyl]amino]hexyl]imidodicarbonimidic diamide
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC#N)cc1
Molecular Formula
C16 H24 Cl N9
Molecular Weight
377.88
InChI
InChI=1S/C16H24ClN9/c17-12-5-7-13(8-6-12)25-16(21)26-15(20)23-10-4-2-1-3-9-22-14(19)24-11-18/h5-8H,1-4,9-10H2,(H3,19,22,24)(H5,20,21,23,25,26)
Additionnal Information
IUPAC name: 1-(4-chlorophenyl)-3-[N-[6-[(N-cyanocarbamimidoyl)amino]hexyl]carbamimidoyl]guanidine
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

N-(4-Chlorophenyl)-N'-[6-[[(cyanoamino)iminomethyl]amino]hexyl]imidodicarbonimidic Diamide
CAS Number152504-08-0
PubChem CID15224705
IUPAC Name(1E)-1-[amino-(4-chloroanilino)methylidene]-2-[6-[[amino-(cyanoamino)methylidene]amino]hexyl]guanidine
Molecular FormulaC16H24ClN9
Molecular Weight377.9
XLogP-1.5
Topological Polar Surface Area163
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count3
Rotatable Bond Count11
Heavy Atom Count26
Formal Charge0
Complexity541
SMILES
C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(N)NC#N)N)/N)Cl
InChI
InChI=1S/C16H24ClN9/c17-12-5-7-13(8-6-12)25-16(21)26-15(20)23-10-4-2-1-3-9-22-14(19)24-11-18/h5-8H,1-4,9-10H2,(H3,19,22,24)(H5,20,21,23,25,26)
InChIKey
DHPRGDRKNYRMPB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-Chlorophenyl)-N'-[6-[[(cyanoamino)iminomethyl]amino]hexyl]imidodicarbonimidic Diamide
CAS: 152504-08-0
CID: 15224705
Formula: C16H24ClN9
MW: 377.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight377.9
XLogP3-1.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count3
Rotatable Bond Count11
Exact Mass377.1843195
Monoisotopic Mass377.1843195
Topological Polar Surface Area163 Ų
Heavy Atom Count26
Formal Charge0
Complexity541
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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