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56-95-1 molecular structure
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N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide bis(acetic acid) hydrate

ChemBase ID: 156138
Molecular Formular: C26H40Cl2N10O5
Molecular Mass: 643.5658
Monoisotopic Mass: 642.25601979
SMILES and InChIs

SMILES:
CC(=O)O.CC(=O)O.c1cc(ccc1NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl)Cl.O
Canonical SMILES:
N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl.CC(=O)O.CC(=O)O.O
InChI:
InChI=1S/C22H30Cl2N10.2C2H4O2.H2O/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);1H2
InChIKey:
JGFZDLOXFRFUTG-UHFFFAOYSA-N

Cite this record

CBID:156138 http://www.chembase.cn/molecule-156138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide bis(acetic acid) hydrate
IUPAC Traditional name
bis(acetic acid) chlorhexidine hydrate
Synonyms
1,1′-Hexamethylenebis[5-(4-chlorophenyl)biguanide] diacetate salt
Chlorhexidine diacetate salt monohydrate
CAS Number
56-95-1
EC Number
200-302-4
MDL Number
MFCD00150042
Beilstein Number
3880174
PubChem SID
162250276
PubChem CID
43834499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
24800 external link Add to cart Please log in.
Data Source Data ID
PubChem 43834499 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 10  H Donor 10 
LogD (pH = 5.5) -4.561288  LogD (pH = 7.4) -1.3018613 
Log P 4.5103693  Molar Refractivity 181.7146 cm3
Polarizability 51.81197 Å3 Polar Surface Area 167.58 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble15 mg/mL, clear expand Show data source
RTECS
DU1930000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H410 expand Show data source
GHS Precautionary statements
P273-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C22H30Cl2N10 · 2CH3COOH · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 24800 external link
Biochem/physiol Actions
Cationic broad-spectrum antimicrobial agent belonging to the bis(biguanide) family. Its mechanism of action involves destabilization of the outer bacterial membrane. It is used primarily as a topical antiseptic/disinfectant in wound healing, at catheterization sites, in various dental applications and in surgical scrubs.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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