1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane

C22H39N3+2 — CID 170256041

IUPAC1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CC3C[N+]4(CC56CCC(CC5)N6)CCC3C4)CCC1CC2
InChIInChI=1S/C22H39N3/c1-17-12-24(9-4-18(17)5-10-24)14-20-15-25(11-6-19(20)13-25)16-22-7-2-21(23-22)3-8-22/h17-21,23H,2-16H2,1H3/q+2
InChIKeyLMYQHOHIBFSPGW-UHFFFAOYSA-N
MW345.58 g/mol
LogP2.61
Rot. Bonds4

About 1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane

1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane (PubChem CID 170256041) has the molecular formula C22H39N3+2 and a molecular weight of 345.58 g/mol. Its IUPAC name is 1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane
PubChem CID170256041
Molecular FormulaC22H39N3+2
Molecular Weight345.58 g/mol
Exact Mass345.31
IUPAC Name1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(CC3C[N+]4(CC56CCC(CC5)N6)CCC3C4)CCC1CC2
InChIInChI=1S/C22H39N3/c1-17-12-24(9-4-18(17)5-10-24)14-20-15-25(11-6-19(20)13-25)16-22-7-2-21(23-22)3-8-22/h17-21,23H,2-16H2,1H3/q+2
InChIKeyLMYQHOHIBFSPGW-UHFFFAOYSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.58
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane (CID 170256041) is 1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane is CC1C[N+]2(CC3C[N+]4(CC56CCC(CC5)N6)CCC3C4)CCC1CC2.
What is the InChIKey of 1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane?
The InChIKey is LMYQHOHIBFSPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3/c1-17-12-24(9-4-18(17)5-10-24)14-20-15-25(11-6-19(20)13-25)16-22-7-2-21(23-22)3-8-22/h17-21,23H,2-16H2,1H3/q+2.
What are the key properties of 1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane?
1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane has a molecular weight of 345.58 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(7-azabicyclo[2.2.1]heptan-1-ylmethyl)-1-azoniabicyclo[2.2.1]heptan-3-yl]methyl]-3-methyl-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 170256041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).