1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane

C11H22N4+2 — CID 21340668

IUPAC1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC1=NCC([N+]23CC[N+](C)(CC2)CC3)N1
InChIInChI=1S/C11H22N4/c1-10-12-9-11(13-10)15-6-3-14(2,4-7-15)5-8-15/h11H,3-9H2,1-2H3,(H,12,13)/q+2
InChIKeyHSYXMEQHNZSTBI-UHFFFAOYSA-N
MW210.32 g/mol
LogP-0.38
Rot. Bonds1

About 1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane

1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 21340668) has the molecular formula C11H22N4+2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID21340668
Molecular FormulaC11H22N4+2
Molecular Weight210.32 g/mol
Exact Mass210.18
IUPAC Name1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC1=NCC([N+]23CC[N+](C)(CC2)CC3)N1
InChIInChI=1S/C11H22N4/c1-10-12-9-11(13-10)15-6-3-14(2,4-7-15)5-8-15/h11H,3-9H2,1-2H3,(H,12,13)/q+2
InChIKeyHSYXMEQHNZSTBI-UHFFFAOYSA-N
XLogP-0.38
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 ≤ 5-0.38
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 1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane (CID 21340668) is 1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane is CC1=NCC([N+]23CC[N+](C)(CC2)CC3)N1.
What is the InChIKey of 1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is HSYXMEQHNZSTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4/c1-10-12-9-11(13-10)15-6-3-14(2,4-7-15)5-8-15/h11H,3-9H2,1-2H3,(H,12,13)/q+2.
What are the key properties of 1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane?
1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 210.32 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21340668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).