N-[2-(2H5)ethylhexyl]-1-3-[6-(N-{3-[2-(2H5)ethylhexyl]carbamimidamidomethanimidoyl}amino)hexyl]carbamimidamidomethanimidamide

• ChemBase ID: 159646
• Molecular Formular: C26H56N10
• Molecular Mass: 508.78984
• Monoisotopic Mass: 508.46894184
• SMILES: C(CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CCCC)CC)(CCCC)CC
• Canonical SMILES: CCCCC(CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CCCC)CC)CC
• InChI: InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)
• InChIKey: LFVVNPBBFUSSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(^2H₅)ethylhexyl]-1-3-[6-(N-{3-[2-(^2H₅)ethylhexyl]carbamimidamidomethanimidoyl}amino)hexyl]carbamimidamidomethanimidamide
• IUPAC Traditional name: N-[2-(^2H₅)ethylhexyl]-1-3-[6-(N-{3-[2-(^2H₅)ethylhexyl]carbamimidamidomethanimidoyl}amino)hexyl]carbamimidamidomethanimidamide
• Synonyms: N,N''-Bis[2-(ethyl-d5)hexyl]-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide; 1,1'-Hexamethylene-bis[5-[2-(ethyl-d5)hexyl]biguanide]; Bisguadine-d10; Bisguanidine-d10; Compound 904-d10; QR 711-d10; Sterwin 904-d10; Win 21904-d10; Alexidine-d10 Dihydrochloride

Database IDs

• PubChem SID: 162253781
• PubChem CID: 71313079

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 10
• LogD (pH = 5.5): -4.1182895
• LogD (pH = 7.4): -3.5993836
• Log P: 5.5344987
• Molar Refractivity: 193.2846 cm^3
• Polarizability: 58.3392 Å^3
• Polar Surface Area: 167.58 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A525002

Has antibacterial, antiplaque properties against Streptococcus mutans, Actinomyces ciscosus, and Actinomyces naesludii.

REFERENCES

• Coburn, R.A., et al.: J. Med. Chem., 21, 8, 829 (1978)
• Takayama, K., et al.: J. Biol. Chem., 269, 2241 (1978)
• Faure, P., et al.: Biochimie, 86, 411 (1978)