9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-15-ium-15-olate

• ChemBase ID: 305352
• Molecular Formular: C38H42N2O7
• Molecular Mass: 638.74928
• Monoisotopic Mass: 638.29920169
• SMILES: c12c3c(c(c(c1)OC)OC)Oc1c(cc4c(c1)C(N(CC4)C)Cc1ccc(cc1)Oc1c(ccc(CC3[N+](CC2)(C)[O-])c1)OC)OC
• Canonical SMILES: COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C4Cc1ccc(Oc4cc(CC3[N+](CC2)([O-])C)ccc4OC)cc1)C
• InChI: InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(43-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)42-3)18-30-36-26(14-16-40(30,2)41)21-35(44-5)37(45-6)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3
• InChIKey: OPXQVWKPFYXUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-15-ium-15-olate
• IUPAC Traditional name: 9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-15-ium-15-olate
• Synonyms: BBP01818

CALCULATED PROPERTIES

• Acid pKa: 14.573181
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5998292
• LogD (pH = 7.4): 4.3697987
• Log P: 5.3538876
• Molar Refractivity: 182.1595 cm^3
• Polarizability: 69.892975 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder