1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane

C80H130N14+14 — CID 54153956

IUPAC1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](Cc3ccc(C[N+]45CC[N+](Cc6cc(C[N+]78CC[N+](C)(CC7)CC8)cc(C[N+]78CC[N+](Cc9cc(C[N+]%10%11CC[N+](C)(CC%10)CC%11)cc(C[N+]%10%11CC[N+](Cc%12ccc(C[N+]%13%14CC[N+](C)(CC%13)CC%14)cc%12)(CC%10)CC%11)c9)(CC7)CC8)c6)(CC4)CC5)cc3)(CC1)CC2
InChIInChI=1S/C80H130N14/c1-81-13-25-85(26-14-81,27-15-81)61-71-5-9-73(10-6-71)63-89-37-43-91(44-38-89,45-39-89)67-77-55-75(65-87-31-19-83(3,20-32-87)21-33-87)57-79(59-77)69-93-49-52-94(53-50-93,54-51-93)70-80-58-76(66-88-34-22-84(4,23-35-88)24-36-88)56-78(60-80)68-92-46-40-90(41-47-92,42-48-92)64-74-11-7-72(8-12-74)62-86-28-16-82(2,17-29-86)18-30-86/h5-12,55-60H,13-54,61-70H2,1-4H3/q+14
InChIKeyOJSSHBPQPWOFJU-UHFFFAOYSA-N
MW1288.02 g/mol
LogP4.93
Rot. Bonds20

About 1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane

1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 54153956) has the molecular formula C80H130N14+14 and a molecular weight of 1288.02 g/mol. Its IUPAC name is 1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID54153956
Molecular FormulaC80H130N14+14
Molecular Weight1288.02 g/mol
Exact Mass1287.05
IUPAC Name1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](Cc3ccc(C[N+]45CC[N+](Cc6cc(C[N+]78CC[N+](C)(CC7)CC8)cc(C[N+]78CC[N+](Cc9cc(C[N+]%10%11CC[N+](C)(CC%10)CC%11)cc(C[N+]%10%11CC[N+](Cc%12ccc(C[N+]%13%14CC[N+](C)(CC%13)CC%14)cc%12)(CC%10)CC%11)c9)(CC7)CC8)c6)(CC4)CC5)cc3)(CC1)CC2
InChIInChI=1S/C80H130N14/c1-81-13-25-85(26-14-81,27-15-81)61-71-5-9-73(10-6-71)63-89-37-43-91(44-38-89,45-39-89)67-77-55-75(65-87-31-19-83(3,20-32-87)21-33-87)57-79(59-77)69-93-49-52-94(53-50-93,54-51-93)70-80-58-76(66-88-34-22-84(4,23-35-88)24-36-88)56-78(60-80)68-92-46-40-90(41-47-92,42-48-92)64-74-11-7-72(8-12-74)62-86-28-16-82(2,17-29-86)18-30-86/h5-12,55-60H,13-54,61-70H2,1-4H3/q+14
InChIKeyOJSSHBPQPWOFJU-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001288.02
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 54153956) is 1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane is C[N+]12CC[N+](Cc3ccc(C[N+]45CC[N+](Cc6cc(C[N+]78CC[N+](C)(CC7)CC8)cc(C[N+]78CC[N+](Cc9cc(C[N+]%10%11CC[N+](C)(CC%10)CC%11)cc(C[N+]%10%11CC[N+](Cc%12ccc(C[N+]%13%14CC[N+](C)(CC%13)CC%14)cc%12)(CC%10)CC%11)c9)(CC7)CC8)c6)(CC4)CC5)cc3)(CC1)CC2.
What is the InChIKey of 1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is OJSSHBPQPWOFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H130N14/c1-81-13-25-85(26-14-81,27-15-81)61-71-5-9-73(10-6-71)63-89-37-43-91(44-38-89,45-39-89)67-77-55-75(65-87-31-19-83(3,20-32-87)21-33-87)57-79(59-77)69-93-49-52-94(53-50-93,54-51-93)70-80-58-76(66-88-34-22-84(4,23-35-88)24-36-88)56-78(60-80)68-92-46-40-90(41-47-92,42-48-92)64-74-11-7-72(8-12-74)62-86-28-16-82(2,17-29-86)18-30-86/h5-12,55-60H,13-54,61-70H2,1-4H3/q+14.
What are the key properties of 1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane?
1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 1288.02 g/mol, XLogP of 4.93, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[3-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]-5-[[4-[[4-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 54153956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).