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Chlorhexidine dihydrochloride impurity B

CAT: 0926-IC74834-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-IC74834-01Size:1 mg
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CAS Number
1308292-89-8
Smiles
C1=CC (=CC=C1NC (=NC (=NCCCCCCN=C (N) N=C (N) NC2=CC=C (C=C2) Cl) N) N) Cl.Cl.Cl
Molecular Formula
C16H28Cl3N9O
Molecular Weight
468.81 g/mol
Controlled
No

Chemical Information

N-(N-(6-((N-(N-(4-Chlorophenyl)carbamimidoyl)carbamimidoyl)amino)hexyl)carbamimidoyl)urea
CAS Number1308292-89-8
PubChem CID131667686
IUPAC Name[N'-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]urea
Molecular FormulaC16H26ClN9O
Molecular Weight395.9
XLogP-1.8
Topological Polar Surface Area182
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count3
Rotatable Bond Count11
Heavy Atom Count27
Formal Charge0
Complexity542
SMILES
C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(N)NC(=O)N)N)/N)Cl
InChI
InChI=1S/C16H26ClN9O/c17-11-5-7-12(8-6-11)24-15(20)25-13(18)22-9-3-1-2-4-10-23-14(19)26-16(21)27/h5-8H,1-4,9-10H2,(H5,18,20,22,24,25)(H5,19,21,23,26,27)
InChIKey
LATUPHDTTULFOL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(N-(6-((N-(N-(4-Chlorophenyl)carbamimidoyl)carbamimidoyl)amino)hexyl)carbamimidoyl)urea
CAS: 1308292-89-8
CID: 131667686
Formula: C16H26ClN9O
MW: 395.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.9
XLogP3-1.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count3
Rotatable Bond Count11
Exact Mass395.1948842
Monoisotopic Mass395.1948842
Topological Polar Surface Area182 Ų
Heavy Atom Count27
Formal Charge0
Complexity542
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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