carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane

C8H18N2 — CID 160568966

IUPACcarbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC[N+]12CCN(CC1)CC2.[CH3-]
InChIInChI=1S/C7H15N2.CH3/c1-9-5-2-8(3-6-9)4-7-9;/h2-7H2,1H3;1H3/q+1;-1
InChIKeyRAHLWTDNYXSLGR-UHFFFAOYSA-N
MW142.25 g/mol
LogP0.21
Rot. Bonds

About carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane

carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 160568966) has the molecular formula C8H18N2 and a molecular weight of 142.25 g/mol. Its IUPAC name is carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Namecarbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID160568966
Molecular FormulaC8H18N2
Molecular Weight142.25 g/mol
Exact Mass142.15
IUPAC Namecarbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC[N+]12CCN(CC1)CC2.[CH3-]
InChIInChI=1S/C7H15N2.CH3/c1-9-5-2-8(3-6-9)4-7-9;/h2-7H2,1H3;1H3/q+1;-1
InChIKeyRAHLWTDNYXSLGR-UHFFFAOYSA-N
XLogP0.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.25
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
CID 15849982
1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate
CID 173061334
1,8-dimethyl-4,11-diaza-1,8-diazoniatricyclo[9.3.1.14,8]hexadecane
CID 10577560
4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide
CID 57271942
CID 123570025
CID 123570025
1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide
CID 173386038
1-(2-methylprop-2-enyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 58381737
1-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)but-2-ynyl]-4-aza-1-azoniabicyclo[2.2.2]octane
CID 101191594
1,4-diazabicyclo[2.2.2]octane;bis(trimethylalumane)
CID 16688366
tris(1,4-diazabicyclo[2.2.2]octane);trihydrate
CID 139060935
1-(1,1,2,2,2-pentafluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 144955124
1-methyl-4-(1-methylpyrrolidin-3-yl)-1,4-diazoniabicyclo[2.2.2]octane
CID 21340666

Frequently Asked Questions

What is the IUPAC name of carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane (CID 160568966) is carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane is C[N+]12CCN(CC1)CC2.[CH3-].
What is the InChIKey of carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is RAHLWTDNYXSLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N2.CH3/c1-9-5-2-8(3-6-9)4-7-9;/h2-7H2,1H3;1H3/q+1;-1.
What are the key properties of carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane?
carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 142.25 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 160568966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).