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

C10H21N4+3 — CID 21340659

IUPAC1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](C3C[NH2+]C=N3)(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/p+1
InChIKeyFMGGFVRCHHZGJS-UHFFFAOYSA-O
MW197.31 g/mol
LogP-1.79
Rot. Bonds1

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

1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 21340659) has the molecular formula C10H21N4+3 and a molecular weight of 197.31 g/mol. Its IUPAC name is 1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID21340659
Molecular FormulaC10H21N4+3
Molecular Weight197.31 g/mol
Exact Mass197.17
IUPAC Name1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](C3C[NH2+]C=N3)(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/p+1
InChIKeyFMGGFVRCHHZGJS-UHFFFAOYSA-O
XLogP-1.79
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 5-1.79
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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Related Compounds

CID 21340583
CID 21340583
CID 21340596
CID 21340596
CID 21340660
CID 21340660
CID 21340667
CID 21340667
CID 21340668
CID 21340668
CID 21340671
CID 21340671
CID 21340672
CID 21340672
CID 21340673
CID 21340673
CID 21340674
CID 21340674
CID 21340758
CID 21340758
CID 135597360
CID 135597360
CID 135597362
CID 135597362

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane (CID 21340659) is 1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane is C[N+]12CC[N+](C3C[NH2+]C=N3)(CC1)CC2.
What is the InChIKey of 1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is FMGGFVRCHHZGJS-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane?
1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 197.31 g/mol, XLogP of -1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dihydro-1H-imidazol-1-ium-4-yl)-4-methyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 21340659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).