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

C11H23N4+3 — CID 21340661

IUPAC1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](C3CN=C[NH2+]C3)(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/p+1
InChIKeyHJXXAAXYKGOZLM-UHFFFAOYSA-O
MW211.33 g/mol
LogP-1.75
Rot. Bonds1

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

1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 21340661) has the molecular formula C11H23N4+3 and a molecular weight of 211.33 g/mol. Its IUPAC name is 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID21340661
Molecular FormulaC11H23N4+3
Molecular Weight211.33 g/mol
Exact Mass211.19
IUPAC Name1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](C3CN=C[NH2+]C3)(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/p+1
InChIKeyHJXXAAXYKGOZLM-UHFFFAOYSA-O
XLogP-1.75
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane (CID 21340661) is 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane is C[N+]12CC[N+](C3CN=C[NH2+]C3)(CC1)CC2.
What is the InChIKey of 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is HJXXAAXYKGOZLM-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 211.33 g/mol, XLogP of -1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,4,5,6-tetrahydropyrimidin-1-ium-5-yl)-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21340661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).