1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane

C11H22N4+2 — CID 21340662

IUPAC1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](C3CN=CNC3)(CC1)CC2
InChIInChI=1S/C11H22N4/c1-14-2-5-15(6-3-14,7-4-14)11-8-12-10-13-9-11/h10-11H,2-9H2,1H3,(H,12,13)/q+2
InChIKeyHJXXAAXYKGOZLM-UHFFFAOYSA-N
MW210.32 g/mol
LogP-0.72
Rot. Bonds1

About 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane

1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 21340662) has the molecular formula C11H22N4+2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID21340662
Molecular FormulaC11H22N4+2
Molecular Weight210.32 g/mol
Exact Mass210.18
IUPAC Name1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](C3CN=CNC3)(CC1)CC2
InChIInChI=1S/C11H22N4/c1-14-2-5-15(6-3-14,7-4-14)11-8-12-10-13-9-11/h10-11H,2-9H2,1H3,(H,12,13)/q+2
InChIKeyHJXXAAXYKGOZLM-UHFFFAOYSA-N
XLogP-0.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 5-0.72
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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Related Compounds

2-[2-[3-(4-Methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propylamino]ethyl]guanidine
CID 21340606
N'-[2-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propylamino]ethyl]methanimidamide
CID 21340608
[3-(4-Methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-yl]methanimine
CID 21340614
N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide
CID 21340625
2-[3-[2-(4-Methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]guanidine
CID 21340638
N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide
CID 21340642
1-Methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane
CID 21340661
5-(4-Methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-1-ium-2-amine
CID 21340673
5-(4-Methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 21340674
N'-[(2S)-4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butan-2-yl]methanimidamide
CID 53877732
N'-[(2R)-4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)butan-2-yl]methanimidamide
CID 53877733
N'-[(2S)-1-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propan-2-yl]methanimidamide
CID 54478898

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane (CID 21340662) is 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane is C[N+]12CC[N+](C3CN=CNC3)(CC1)CC2.
What is the InChIKey of 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is HJXXAAXYKGOZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4/c1-14-2-5-15(6-3-14,7-4-14)11-8-12-10-13-9-11/h10-11H,2-9H2,1H3,(H,12,13)/q+2.
What are the key properties of 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 210.32 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21340662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).