trimethyl({3-[4-(12-{4-[3-(trimethylazaniumyl)propoxy]phenyl}-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl)phenoxy]propyl})azanium dichloride

• ChemBase ID: 130464
• Molecular Formular: C44H50Cl2N6O2
• Molecular Mass: 765.8128
• Monoisotopic Mass: 764.33723023
• SMILES: C[N+](C)(C)CCCOc1ccc(cc1)/C/1=C\2/N=C(/C=c/3\[nH]/c(=C(\C4=N/C(=C\c5ccc1[nH]5)/C=C4)/c1ccc(OCCC[N+](C)(C)C)cc1)/cc3)C=C2.[Cl-].[Cl-]
• Canonical SMILES: C[N+](CCCOc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C=c\2/cc/c(=C(/C3=N/C(=C\c4[nH]c1cc4)/C=C3)\c1ccc(cc1)OCCC[N+](C)(C)C)/[nH]2)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C44H50N6O2.2ClH/c1-49(2,3)25-7-27-51-37-17-9-31(10-18-37)43-39-21-13-33(45-39)29-35-15-23-41(47-35)44(42-24-16-36(48-42)30-34-14-22-40(43)46-34)32-11-19-38(20-12-32)52-28-8-26-50(4,5)6;;/h9-24,29-30,45,48H,7-8,25-28H2,1-6H3;2*1H/q+2;;/p-2/b33-29-,34-30-,35-29-,36-30-,43-39-,43-40-,44-41-,44-42-
• InChIKey: KJLHJQGDBJNMPU-XRFOENPRSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({3-[4-(12-{4-[3-(trimethylazaniumyl)propoxy]phenyl}-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl)phenoxy]propyl})azanium dichloride
• IUPAC Traditional name: trimethyl({3-[4-(12-{4-[3-(trimethylammonio)propoxy]phenyl}-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl)phenoxy]propyl})azanium dichloride
• Synonyms: XF-73

Database IDs

• CAS Number: 718638-68-7
• PubChem SID: 162224743
• PubChem CID: 9918582
• Wikipedia Title: XF-73

CALCULATED PROPERTIES

• Acid pKa: 14.400463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7556683
• LogD (pH = 7.4): -0.55910933
• Log P: -0.5562773
• Molar Refractivity: 233.2516 cm^3
• Polarizability: 89.56918 Å^3
• Polar Surface Area: 75.82 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false