[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine

C11H23N4+3 — CID 21340614

IUPAC[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine
SMILES[H]/N=C/[NH+]1CC([N+]23CC[N+](C)(CC2)CC3)C1
InChIInChI=1S/C11H22N4/c1-14-2-5-15(6-3-14,7-4-14)11-8-13(9-11)10-12/h10-12H,2-9H2,1H3/q+2/p+1/b12-10+
InChIKeyZKLIYIIRGOZUSE-ZRDIBKRKSA-O
MW211.33 g/mol
LogP-1.85
Rot. Bonds2

About [3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine

[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine (PubChem CID 21340614) has the molecular formula C11H23N4+3 and a molecular weight of 211.33 g/mol. Its IUPAC name is [3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine.

Molecular Properties

Compound Name[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine
PubChem CID21340614
Molecular FormulaC11H23N4+3
Molecular Weight211.33 g/mol
Exact Mass211.19
IUPAC Name[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine
SMILES[H]/N=C/[NH+]1CC([N+]23CC[N+](C)(CC2)CC3)C1
InChIInChI=1S/C11H22N4/c1-14-2-5-15(6-3-14,7-4-14)11-8-13(9-11)10-12/h10-12H,2-9H2,1H3/q+2/p+1/b12-10+
InChIKeyZKLIYIIRGOZUSE-ZRDIBKRKSA-O
XLogP-1.85
TPSA28.29 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine?
The IUPAC name of [3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine (CID 21340614) is [3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine.
What is the SMILES notation for [3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine?
The canonical SMILES for [3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine is [H]/N=C/[NH+]1CC([N+]23CC[N+](C)(CC2)CC3)C1.
What is the InChIKey of [3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine?
The InChIKey is ZKLIYIIRGOZUSE-ZRDIBKRKSA-O. The full InChI is InChI=1S/C11H22N4/c1-14-2-5-15(6-3-14,7-4-14)11-8-13(9-11)10-12/h10-12H,2-9H2,1H3/q+2/p+1/b12-10+.
What are the key properties of [3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine?
[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine has a molecular weight of 211.33 g/mol, XLogP of -1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine is sourced from PubChem (CID 21340614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).