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

C10H20N4+2 — CID 21340660

IUPAC1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](C3CN=CN3)(CC1)CC2
InChIInChI=1S/C10H20N4/c1-13-2-5-14(6-3-13,7-4-13)10-8-11-9-12-10/h9-10H,2-8H2,1H3,(H,11,12)/q+2
InChIKeyFMGGFVRCHHZGJS-UHFFFAOYSA-N
MW196.30 g/mol
LogP-0.77
Rot. Bonds1

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

1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 21340660) has the molecular formula C10H20N4+2 and a molecular weight of 196.30 g/mol. Its IUPAC name is 1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID21340660
Molecular FormulaC10H20N4+2
Molecular Weight196.30 g/mol
Exact Mass196.17
IUPAC Name1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](C3CN=CN3)(CC1)CC2
InChIInChI=1S/C10H20N4/c1-13-2-5-14(6-3-13,7-4-13)10-8-11-9-12-10/h9-10H,2-8H2,1H3,(H,11,12)/q+2
InChIKeyFMGGFVRCHHZGJS-UHFFFAOYSA-N
XLogP-0.77
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 5-0.77
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

1-(4,5-dihydro-1H-imidazol-2-yl)-4-methylpiperazine
CID 12435105
1-(1-Methyl-4,5-dihydroimidazol-2-yl)piperazine
CID 18424134
N'-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]methanimidamide
CID 21340596
1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
CID 21340659
1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-1-ium-4-yl)-1,4-diazoniabicyclo[2.2.2]octane
CID 21340667
1-methyl-4-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)-1,4-diazoniabicyclo[2.2.2]octane
CID 21340668
4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine
CID 21340671
5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-2-amine
CID 21340672
2-[2-[2-(4-Methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]guanidine
CID 21340758
1-(4,5-dihydro-1H-imidazol-2-yl)-4-ethylpiperazine
CID 121472706
Aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium
CID 135597360
Aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium
CID 135597362

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane (CID 21340660) is 1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane is C[N+]12CC[N+](C3CN=CN3)(CC1)CC2.
What is the InChIKey of 1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is FMGGFVRCHHZGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4/c1-13-2-5-14(6-3-13,7-4-13)10-8-11-9-12-10/h9-10H,2-8H2,1H3,(H,11,12)/q+2.
What are the key properties of 1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 196.30 g/mol, XLogP of -0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydro-1H-imidazol-5-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21340660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).