N-octyl-1-{10-[4-(octylimino)-1,4-dihydropyridin-1-yl]decyl}-1,4-dihydropyridin-4-imine dihydrochloride

• ChemBase ID: 128702
• Molecular Formular: C36H64Cl2N4
• Molecular Mass: 623.82616
• Monoisotopic Mass: 622.45080343
• SMILES: Cl.Cl.N(=c\1/ccn(cc1)CCCCCCCCCCn1cc/c(=N/CCCCCCCC)/cc1)\CCCCCCCC
• Canonical SMILES: CCCCCCCC/N=c/1\ccn(cc1)CCCCCCCCCCn1cc/c(=N/CCCCCCCC)/cc1.Cl.Cl
• InChI: InChI=1S/C36H62N4.2ClH/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;/h23-26,31-34H,3-22,27-30H2,1-2H3;2*1H
• InChIKey: SMGTYJPMKXNQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-octyl-1-{10-[4-(octylimino)-1,4-dihydropyridin-1-yl]decyl}-1,4-dihydropyridin-4-imine dihydrochloride
• IUPAC Systematic name: N,N'-(decane-1,10-diyldipyridin-1-yl-4-ylidene)dioctan-1-amine dihydrochloride
• IUPAC Traditional name: N-octyl-1-{10-[4-(octylimino)pyridin-1-yl]decyl}pyridin-4-imine dihydrochloride
• Synonyms: N,N'-(decane-1,10-diyldi-1(4H)-pyridyl-4-ylidene)bis(octylammonium) dichloride; Octenidine dihydrochloride

Database IDs

• CAS Number: 70775-75-6
• EC Number: 274-861-8
• PubChem SID: 162223008
• PubChem CID: 51166
• CHEBI ID: 478961
• Chemspider ID: 46370
• Wikipedia Title: Octenidine_dihydrochloride

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.251225
• LogD (pH = 7.4): 5.092891
• Log P: 11.063831
• Molar Refractivity: 179.432 cm^3
• Polarizability: 68.43648 Å^3
• Polar Surface Area: 31.2 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false