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N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide bis(acetic acid) hydrate
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ChemBase ID:
156138
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Molecular Formular:
C26H40Cl2N10O5
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Molecular Mass:
643.5658
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Monoisotopic Mass:
642.25601979
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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
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Cite this record
CBID:156138 http://www.chembase.cn/molecule-156138.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide bis(acetic acid) hydrate
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IUPAC Traditional name
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bis(acetic acid) chlorhexidine hydrate
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Synonyms
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1,1′-Hexamethylenebis[5-(4-chlorophenyl)biguanide] diacetate salt
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Chlorhexidine diacetate salt monohydrate
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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10
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H Donor
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10
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LogD (pH = 5.5)
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-4.561288
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LogD (pH = 7.4)
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-1.3018613
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Log P
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4.5103693
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Molar Refractivity
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181.7146 cm3
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Polarizability
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51.81197 Å3
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Polar Surface Area
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167.58 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
24800
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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. |
PATENTS
PATENTS
PubChem Patent
Google Patent