1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane

C27H45N6+3 — CID 15849994

IUPAC1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESc1c(C[N+]23CCN(CC2)CC3)cc(C[N+]23CCN(CC2)CC3)cc1C[N+]12CCN(CC1)CC2
InChIInChI=1S/C27H45N6/c1-10-31(11-2-28(1)3-12-31)22-25-19-26(23-32-13-4-29(5-14-32)6-15-32)21-27(20-25)24-33-16-7-30(8-17-33)9-18-33/h19-21H,1-18,22-24H2/q+3
InChIKeyDFVCNYQXZCVAKQ-UHFFFAOYSA-N
MW453.70 g/mol
LogP0.62
Rot. Bonds6

About 1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane

1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 15849994) has the molecular formula C27H45N6+3 and a molecular weight of 453.70 g/mol. Its IUPAC name is 1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID15849994
Molecular FormulaC27H45N6+3
Molecular Weight453.70 g/mol
Exact Mass453.37
IUPAC Name1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESc1c(C[N+]23CCN(CC2)CC3)cc(C[N+]23CCN(CC2)CC3)cc1C[N+]12CCN(CC1)CC2
InChIInChI=1S/C27H45N6/c1-10-31(11-2-28(1)3-12-31)22-25-19-26(23-32-13-4-29(5-14-32)6-15-32)21-27(20-25)24-33-16-7-30(8-17-33)9-18-33/h19-21H,1-18,22-24H2/q+3
InChIKeyDFVCNYQXZCVAKQ-UHFFFAOYSA-N
XLogP0.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.70
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane (CID 15849994) is 1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane is c1c(C[N+]23CCN(CC2)CC3)cc(C[N+]23CCN(CC2)CC3)cc1C[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is DFVCNYQXZCVAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N6/c1-10-31(11-2-28(1)3-12-31)22-25-19-26(23-32-13-4-29(5-14-32)6-15-32)21-27(20-25)24-33-16-7-30(8-17-33)9-18-33/h19-21H,1-18,22-24H2/q+3.
What are the key properties of 1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane?
1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 453.70 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methyl]-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 15849994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).