1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide

C17H34I2N4 — CID 131874309

IUPAC1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide
SMILESC(CC[N+]12CCN(CC1)CC2)CC[N+]12CCN(CC1)CC2.[I-].[I-]
InChIInChI=1S/C17H34N4.2HI/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;;/h1-17H2;2*1H/q+2;;/p-2
InChIKeyQNPNKNBAUCLZAQ-UHFFFAOYSA-L
MW548.30 g/mol
LogP-5.54
Rot. Bonds6

About 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide

1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide (PubChem CID 131874309) has the molecular formula C17H34I2N4 and a molecular weight of 548.30 g/mol. Its IUPAC name is 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide.

Molecular Properties

Compound Name1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide
PubChem CID131874309
Molecular FormulaC17H34I2N4
Molecular Weight548.30 g/mol
Exact Mass548.09
IUPAC Name1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide
SMILESC(CC[N+]12CCN(CC1)CC2)CC[N+]12CCN(CC1)CC2.[I-].[I-]
InChIInChI=1S/C17H34N4.2HI/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;;/h1-17H2;2*1H/q+2;;/p-2
InChIKeyQNPNKNBAUCLZAQ-UHFFFAOYSA-L
XLogP-5.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.30
LogP ≤ 5-5.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide?
The IUPAC name of 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide (CID 131874309) is 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide.
What is the SMILES notation for 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide?
The canonical SMILES for 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide is C(CC[N+]12CCN(CC1)CC2)CC[N+]12CCN(CC1)CC2.[I-].[I-].
What is the InChIKey of 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide?
The InChIKey is QNPNKNBAUCLZAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H34N4.2HI/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;;/h1-17H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide?
1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide has a molecular weight of 548.30 g/mol, XLogP of -5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-4-aza-1-azoniabicyclo[2.2.2]octane diiodide is sourced from PubChem (CID 131874309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).