3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane

C23H44N2+2 — CID 3063634

IUPAC3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C23H44N2/c1-20-18-24(14-8-22(20)9-15-24)12-6-4-3-5-7-13-25-16-10-23(11-17-25)21(2)19-25/h20-23H,3-19H2,1-2H3/q+2
InChIKeySTNXPJCWRBDNNA-UHFFFAOYSA-N
MW348.62 g/mol
LogP4.69
Rot. Bonds8

About 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane

3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 3063634) has the molecular formula C23H44N2+2 and a molecular weight of 348.62 g/mol. Its IUPAC name is 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID3063634
Molecular FormulaC23H44N2+2
Molecular Weight348.62 g/mol
Exact Mass348.35
IUPAC Name3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CCCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2
InChIInChI=1S/C23H44N2/c1-20-18-24(14-8-22(20)9-15-24)12-6-4-3-5-7-13-25-16-10-23(11-17-25)21(2)19-25/h20-23H,3-19H2,1-2H3/q+2
InChIKeySTNXPJCWRBDNNA-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 54.69
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 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane (CID 3063634) is 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane is CC1C[N+]2(CCCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.
What is the InChIKey of 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is STNXPJCWRBDNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2/c1-20-18-24(14-8-22(20)9-15-24)12-6-4-3-5-7-13-25-16-10-23(11-17-25)21(2)19-25/h20-23H,3-19H2,1-2H3/q+2.
What are the key properties of 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane?
3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 348.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 3063634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).