[4,4-bis({3-[2-(dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl})butyl]dimethylamine

• ChemBase ID: 177584
• Molecular Formular: C36H49N11
• Molecular Mass: 635.84796
• Monoisotopic Mass: 635.41724062
• SMILES: c1c(cc2c(c1)[nH]c(c2CCN(C)C)C(CCCN(C)C)c1c(c2c([nH]1)ccc(c2)Cn1ncnc1)CCN(C)C)Cn1cncn1
• Canonical SMILES: CN(CCCC(c1[nH]c2c(c1CCN(C)C)cc(cc2)Cn1cncn1)c1[nH]c2c(c1CCN(C)C)cc(cc2)Cn1cncn1)C
• InChI: InChI=1S/C36H49N11/c1-43(2)15-7-8-30(35-28(13-16-44(3)4)31-18-26(9-11-33(31)41-35)20-46-24-37-22-39-46)36-29(14-17-45(5)6)32-19-27(10-12-34(32)42-36)21-47-25-38-23-40-47/h9-12,18-19,22-25,30,41-42H,7-8,13-17,20-21H2,1-6H3
• InChIKey: AYRFNHASXHCJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4,4-bis({3-[2-(dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl})butyl]dimethylamine
• IUPAC Traditional name: [4,4-bis({3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl})butyl]dimethylamine
• Synonyms: 3-[2-(Dimethylamino)ethyl]-δ-[3-[2-(dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-2-butanamine; Rizatriptan 2,2-Dimer

Database IDs

• CAS Number: 1135479-44-5
• PubChem SID: 164233494
• PubChem CID: 71752093

CALCULATED PROPERTIES

• Acid pKa: 16.531996
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -6.453627
• LogD (pH = 7.4): -2.7977097
• Log P: 3.750229
• Molar Refractivity: 217.2371 cm^3
• Polarizability: 75.066696 Å^3
• Polar Surface Area: 102.72 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - R545015

Rizatriptan benzoate (R545000) impurity.

REFERENCES

• Guo, J., et al.: Biomed. Chromatogr., 20, 61 (2006)
• Rao, B., et al.: J. Pharm. Biomed. Anal., 41, 1146 (2006)