20-(dibutylamino)-7-[3-(trimethylazaniumyl)propyl]-7-azahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaen-7-ium dibromide

• ChemBase ID: 125873
• Molecular Formular: C39H47Br2N3
• Molecular Mass: 717.61858
• Monoisotopic Mass: 715.21367252
• SMILES: C[N+](C)(C)CCC[n+]1cc2ccc3c(c2cc1)ccc1c3ccc2c1ccc1c2ccc(N(CCCC)CCCC)c1.[Br-].[Br-]
• Canonical SMILES: CCCCN(c1ccc2c(c1)ccc1c2ccc2c1ccc1c2ccc2c1cc[n+](c2)CCC[N+](C)(C)C)CCCC.[Br-].[Br-]
• InChI: InChI=1S/C39H47N3.2BrH/c1-6-8-23-41(24-9-7-2)31-13-16-32-29(27-31)11-14-36-34(32)17-19-39-37-15-12-30-28-40(22-10-26-42(3,4)5)25-21-33(30)35(37)18-20-38(36)39;;/h11-21,25,27-28H,6-10,22-24,26H2,1-5H3;2*1H/q+2;;/p-2
• InChIKey: LGXPDFMRHWKUGJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 20-(dibutylamino)-7-[3-(trimethylazaniumyl)propyl]-7-azahexacyclo[12.12.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^4.0^1^8,^2^3]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaen-7-ium dibromide
• IUPAC Traditional name: 20-(dibutylamino)-7-[3-(trimethylammonio)propyl]-7-azahexacyclo[12.12.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^4.0^1^8,^2^3]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaen-7-ium dibromide
• Synonyms: ANNINE-6plus

Database IDs

• CAS Number: 1151942-85-6
• PubChem SID: 162220218
• PubChem CID: 71308153
• Chemspider ID: 27473575
• Wikipedia Title: ANNINE-6plus

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.2887507
• LogD (pH = 7.4): 0.4089642
• Log P: 0.43169835
• Molar Refractivity: 193.2814 cm^3
• Polarizability: 76.17819 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false