3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C16H30N3+ — CID 123986101

IUPAC3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESC[N+]12CCC(NC1)C(C1CCC3CCCCN3C1)C2
InChIInChI=1S/C16H30N3/c1-19-9-7-16(17-12-19)15(11-19)13-5-6-14-4-2-3-8-18(14)10-13/h13-17H,2-12H2,1H3/q+1
InChIKeyDEFSGVXUXOWMTN-UHFFFAOYSA-N
MW264.44 g/mol
LogP1.65
Rot. Bonds1

About 3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 123986101) has the molecular formula C16H30N3+ and a molecular weight of 264.44 g/mol. Its IUPAC name is 3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID123986101
Molecular FormulaC16H30N3+
Molecular Weight264.44 g/mol
Exact Mass264.24
IUPAC Name3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESC[N+]12CCC(NC1)C(C1CCC3CCCCN3C1)C2
InChIInChI=1S/C16H30N3/c1-19-9-7-16(17-12-19)15(11-19)13-5-6-14-4-2-3-8-18(14)10-13/h13-17H,2-12H2,1H3/q+1
InChIKeyDEFSGVXUXOWMTN-UHFFFAOYSA-N
XLogP1.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of 3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 123986101) is 3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for 3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for 3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is C[N+]12CCC(NC1)C(C1CCC3CCCCN3C1)C2.
What is the InChIKey of 3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is DEFSGVXUXOWMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N3/c1-19-9-7-16(17-12-19)15(11-19)13-5-6-14-4-2-3-8-18(14)10-13/h13-17H,2-12H2,1H3/q+1.
What are the key properties of 3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 264.44 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3-aza-1-azoniabicyclo[2.2.2]octan-5-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 123986101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).