1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide

C7H15BrN2 — CID 15849982

IUPAC1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
SMILESC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C7H15N2.BrH/c1-9-5-2-8(3-6-9)4-7-9;/h2-7H2,1H3;1H/q+1;/p-1
InChIKeyKHUMCQCMAMUGKT-UHFFFAOYSA-M
MW207.11 g/mol
LogP-3.23
Rot. Bonds

About 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide

1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide (PubChem CID 15849982) has the molecular formula C7H15BrN2 and a molecular weight of 207.11 g/mol. Its IUPAC name is 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide.

Molecular Properties

Compound Name1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
PubChem CID15849982
Molecular FormulaC7H15BrN2
Molecular Weight207.11 g/mol
Exact Mass206.04
IUPAC Name1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
SMILESC[N+]12CCN(CC1)CC2.[Br-]
InChIInChI=1S/C7H15N2.BrH/c1-9-5-2-8(3-6-9)4-7-9;/h2-7H2,1H3;1H/q+1;/p-1
InChIKeyKHUMCQCMAMUGKT-UHFFFAOYSA-M
XLogP-3.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 5-3.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbanide;1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 160568966
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
1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide
CID 173386038
4-methyl-1,4-diazoniabicyclo[2.2.2]octane-1-carboxamide
CID 57271942
CID 123570025
CID 123570025
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 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The IUPAC name of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide (CID 15849982) is 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide.
What is the SMILES notation for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The canonical SMILES for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide is C[N+]12CCN(CC1)CC2.[Br-].
What is the InChIKey of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
The InChIKey is KHUMCQCMAMUGKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15N2.BrH/c1-9-5-2-8(3-6-9)4-7-9;/h2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide?
1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide has a molecular weight of 207.11 g/mol, XLogP of -3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide is sourced from PubChem (CID 15849982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).