1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane

C19H36N2+2 — CID 24845974

IUPAC1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane
SMILESC(CC[N+]12CCC(CC1)CC2)CC[N+]12CCC(CC1)CC2
InChIInChI=1S/C19H36N2/c1(2-10-20-12-4-18(5-13-20)6-14-20)3-11-21-15-7-19(8-16-21)9-17-21/h18-19H,1-17H2/q+2
InChIKeyPMUNFSRQUAVABY-UHFFFAOYSA-N
MW292.51 g/mol
LogP3.42
Rot. Bonds6

About 1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane

1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 24845974) has the molecular formula C19H36N2+2 and a molecular weight of 292.51 g/mol. Its IUPAC name is 1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID24845974
Molecular FormulaC19H36N2+2
Molecular Weight292.51 g/mol
Exact Mass292.29
IUPAC Name1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane
SMILESC(CC[N+]12CCC(CC1)CC2)CC[N+]12CCC(CC1)CC2
InChIInChI=1S/C19H36N2/c1(2-10-20-12-4-18(5-13-20)6-14-20)3-11-21-15-7-19(8-16-21)9-17-21/h18-19H,1-17H2/q+2
InChIKeyPMUNFSRQUAVABY-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane (CID 24845974) is 1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane is C(CC[N+]12CCC(CC1)CC2)CC[N+]12CCC(CC1)CC2.
What is the InChIKey of 1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is PMUNFSRQUAVABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2/c1(2-10-20-12-4-18(5-13-20)6-14-20)3-11-21-15-7-19(8-16-21)9-17-21/h18-19H,1-17H2/q+2.
What are the key properties of 1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane?
1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 292.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 24845974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).