chlorhexidine hydrochloride

chlorhexidine hydrochloride

CAS: 3697-42-5

Formula: C22H32Cl4N10

SMILES: Cl.Cl.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1

IUPAC: N-(4-chlorophenyl)-1-{N'-[6-(N-{[N'-(4-chlorophenyl)carbamimidamido]methanimidoyl}amino)hexyl]carbamimidamido}methanimidamide dihydrochloride

InChI: InChI=1S/C22H30Cl2N10.2ClH/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;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H

Composition: C (45.69%), H (5.58%), Cl (24.52%), N (24.22%)

Molar Mass: 578.37

Atom Count: 68

Heavy Atom Count: 36

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	576.1565519
Formal Charge	0
FSP3	0.27
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	10
InChIKey	WJLVQTJZDCGNJN-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	181.71
Topological Polar Surface Area	167.58
Polarizability	51.81
Ring Count	2
Rotatable Bond Count	9

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