1-[(2,5-dimethoxy-4-{1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium-1-ylmethyl}phenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium dichloride|1-[(2,5-dimethoxy-4-{1,3,5,7-tetraazat...

General Information

Structure

Molecular Formula

C₂₂H₃₆Cl₂N₈O₂

Molecular Mass

515.47964

Exact Mass

514.23382779

Charge

InChI

InChI=1S/C22H36N8O2.2ClH/c1-31-21-3-20(6-30-16-26-10-27(17-30)12-28(11-26)18-30)22(32-2)4-19(21)5-29-13-23-7-24(14-29)9-25(8-23)15-29;;/h3-4H,5-18H2,1-2H3;2*1H/q+2;;/p-2

InChIKey

PGXNICNCKCFEKO-UHFFFAOYSA-L

Canonic Smiles

COc1cc(C[N+]23CN4CN(C3)CN(C2)C4)c(cc1C[N+]12CN3CN(C2)CN(C1)C3)OC.[Cl-].[Cl-]

Isomeric Smiles

[N+]12(CN3CN(C1)CN(C2)C3)Cc1c(cc(c(c1)OC)C[N+]12CN3CN(C1)CN(C2)C3)OC.[Cl-].[Cl-]

Calculated Properties

JChem

Acid pKa

17.719284

H Acceptors

H Donor

LogD (pH = 5.5)

-6.380048

LogD (pH = 7.4)

-6.380048

Log P

-6.380048

Molar Refractivity

141.9116

Polarizability

48.843376

Polar Surface Area

37.9

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

1-[(2,5-dimethoxy-4-{1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium-1-ylmethyl}phenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium dichloride

IUPAC name

1-[(2,5-dimethoxy-4-{1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium-1-ylmethyl}phenyl)methyl]-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium dichloride

Synonyms

1-[2,5-dimethoxy-4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)benzyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane dichloride

Names and Identifiers

Registration numbers

PubChem SID

162067464

PubChem CID

2776022

MDL Number

MFCD00156270

Registration numbers

Properties