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

C10H22N5+3 — CID 21340671

IUPAC4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine
SMILESC[N+]12CC[N+](C3C[NH2+]C(N)=N3)(CC1)CC2
InChIInChI=1S/C10H21N5/c1-14-2-5-15(6-3-14,7-4-14)9-8-12-10(11)13-9/h9H,2-8H2,1H3,(H3,11,12,13)/q+2/p+1
InChIKeyURQLHRCRCSAISJ-UHFFFAOYSA-O
MW212.32 g/mol
LogP-2.51
Rot. Bonds1

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

4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine (PubChem CID 21340671) has the molecular formula C10H22N5+3 and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine
PubChem CID21340671
Molecular FormulaC10H22N5+3
Molecular Weight212.32 g/mol
Exact Mass212.19
IUPAC Name4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine
SMILESC[N+]12CC[N+](C3C[NH2+]C(N)=N3)(CC1)CC2
InChIInChI=1S/C10H21N5/c1-14-2-5-15(6-3-14,7-4-14)9-8-12-10(11)13-9/h9H,2-8H2,1H3,(H3,11,12,13)/q+2/p+1
InChIKeyURQLHRCRCSAISJ-UHFFFAOYSA-O
XLogP-2.51
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 5-2.51
H-Bond Donors ≤ 52
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 4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine?
The IUPAC name of 4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine (CID 21340671) is 4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine.
What is the SMILES notation for 4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine?
The canonical SMILES for 4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine is C[N+]12CC[N+](C3C[NH2+]C(N)=N3)(CC1)CC2.
What is the InChIKey of 4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine?
The InChIKey is URQLHRCRCSAISJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H21N5/c1-14-2-5-15(6-3-14,7-4-14)9-8-12-10(11)13-9/h9H,2-8H2,1H3,(H3,11,12,13)/q+2/p+1.
What are the key properties of 4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine?
4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine has a molecular weight of 212.32 g/mol, XLogP of -2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-4,5-dihydro-1H-imidazol-1-ium-2-amine is sourced from PubChem (CID 21340671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).