chempirical

Chlorhexidine acetate

C26H38Cl2N10O4CAS 206986-79-0625.56 g/mol

Open in Covalent MOL file
OOHOOHNHNNNNNHClH2NH2NH2NH2NCl
Aryl halideCarboxylic acidGuanidine

Properties

Molecular formula
C26H38Cl2N10O4
Molar mass
625.56 g/mol
Exact mass
624.2455 Da
logP
3.52Crippen estimate
Polar surface area
252.2 Ų
H-bond donors / acceptors
8 / 4
Rotatable bonds
9
Double bonds
E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
206986-79-0
SMILES
CC(=O)O.CC(=O)O.C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl
InChIKey
WDRFFJWBUDTUCA-UHFFFAOYSA-N
InChI
InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Chlorhexidine diacetate

Work with Chlorhexidine acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Calcium acetate62-54-4Salt Copper(II) acetate142-71-2Salt Lead(II) acetate301-04-2Salt Mercury(II) acetate1600-27-7Salt Aluminium triacetate139-12-8Salt 4-Aminophenylmercuric acetate6283-24-5Salt Basic lead acetate1335-32-6Salt Cobalt(II) acetate71-48-7Salt

Similar compounds

N-(4-Chlorophenyl)-3-oxobutanamide101-92-836 % similar N-(4-Chlorophenyl)-2-chloroacetamide3289-75-633 % similar Diflubenzuron35367-38-533 % similar 3-(4-Chlorophenyl)-1,1-dimethylurea150-68-533 % similar 4-Chlorophenylurea140-38-532 % similar N-(4-Chlorophenyl)-2-cyanoacetamide17722-17-731 % similar Monolinuron1746-81-230 % similar Chlorhexidine55-56-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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