bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium

C54H92N9+9 — CID 118655650

IUPACbis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium
SMILESC[N+](C)(CC[N+](C)(CC[N+](C)(C)Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1)Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1)Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1
InChIInChI=1S/C54H92N9/c1-55(2,43-49-12-9-15-52(40-49)46-61-31-22-57(5,23-32-61)24-33-61)18-20-60(8,45-51-14-11-17-54(42-51)48-63-37-28-59(7,29-38-63)30-39-63)21-19-56(3,4)44-50-13-10-16-53(41-50)47-62-34-25-58(6,26-35-62)27-36-62/h9-17,40-42H,18-39,43-48H2,1-8H3/q+9
InChIKeyWMJPQGSEWRVIJJ-UHFFFAOYSA-N
MW867.39 g/mol
LogP4.56
Rot. Bonds18

About bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium

bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium (PubChem CID 118655650) has the molecular formula C54H92N9+9 and a molecular weight of 867.39 g/mol. Its IUPAC name is bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namebis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium
PubChem CID118655650
Molecular FormulaC54H92N9+9
Molecular Weight867.39 g/mol
Exact Mass866.74
IUPAC Namebis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium
SMILESC[N+](C)(CC[N+](C)(CC[N+](C)(C)Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1)Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1)Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1
InChIInChI=1S/C54H92N9/c1-55(2,43-49-12-9-15-52(40-49)46-61-31-22-57(5,23-32-61)24-33-61)18-20-60(8,45-51-14-11-17-54(42-51)48-63-37-28-59(7,29-38-63)30-39-63)21-19-56(3,4)44-50-13-10-16-53(41-50)47-62-34-25-58(6,26-35-62)27-36-62/h9-17,40-42H,18-39,43-48H2,1-8H3/q+9
InChIKeyWMJPQGSEWRVIJJ-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500867.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium?
The IUPAC name of bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium (CID 118655650) is bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium.
What is the SMILES notation for bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium?
The canonical SMILES for bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium is C[N+](C)(CC[N+](C)(CC[N+](C)(C)Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1)Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1)Cc1cccc(C[N+]23CC[N+](C)(CC2)CC3)c1.
What is the InChIKey of bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium?
The InChIKey is WMJPQGSEWRVIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H92N9/c1-55(2,43-49-12-9-15-52(40-49)46-61-31-22-57(5,23-32-61)24-33-61)18-20-60(8,45-51-14-11-17-54(42-51)48-63-37-28-59(7,29-38-63)30-39-63)21-19-56(3,4)44-50-13-10-16-53(41-50)47-62-34-25-58(6,26-35-62)27-36-62/h9-17,40-42H,18-39,43-48H2,1-8H3/q+9.
What are the key properties of bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium?
bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium has a molecular weight of 867.39 g/mol, XLogP of 4.56, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[dimethyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azaniumyl]ethyl]-methyl-[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]azanium is sourced from PubChem (CID 118655650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).