1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide

C8H18Br2N2 — CID 173386038

IUPAC1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide
SMILESBr.CC1C[N+]2(C)CCN1CC2.[Br-]
InChIInChI=1S/C8H17N2.2BrH/c1-8-7-10(2)5-3-9(8)4-6-10;;/h8H,3-7H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyWVBVEEAMTSVPBX-UHFFFAOYSA-M
MW302.05 g/mol
LogP-2.27
Rot. Bonds

About 1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide

1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide (PubChem CID 173386038) has the molecular formula C8H18Br2N2 and a molecular weight of 302.05 g/mol. Its IUPAC name is 1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide.

Molecular Properties

Compound Name1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide
PubChem CID173386038
Molecular FormulaC8H18Br2N2
Molecular Weight302.05 g/mol
Exact Mass299.98
IUPAC Name1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide
SMILESBr.CC1C[N+]2(C)CCN1CC2.[Br-]
InChIInChI=1S/C8H17N2.2BrH/c1-8-7-10(2)5-3-9(8)4-6-10;;/h8H,3-7H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyWVBVEEAMTSVPBX-UHFFFAOYSA-M
XLogP-2.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.05
LogP ≤ 5-2.27
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
6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane
CID 123382213
1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;hydroxide;hydrate
CID 173061334
(15R,16R)-1,8-dimethyl-4,11-diaza-1,8-diazoniatetracyclo[6.6.2.04,16.011,15]hexadecane
CID 12023128
1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium
CID 123791277
1,1-dimethyl-4-(1-methyl-1-oxidopiperidin-1-ium-4-yl)piperazin-1-ium
CID 163794406
4-(azetidin-3-yl)-1-methyl-1-oxidopiperazin-1-ium
CID 174984005
1-cyclopropyl-4-(1,1-dimethylpiperidin-1-ium-4-yl)piperazine
CID 70858397
1,8-dimethyl-4,11-diaza-1,8-diazoniatricyclo[9.3.1.14,8]hexadecane
CID 10577560
(2,5-dimethyl-4-silylpiperazin-1-yl)silane
CID 123216940
2-methyl-1-azabicyclo[2.2.2]octan-4-ol
CID 67853596
1,1,2,4-tetramethylpiperazin-1-ium
CID 159105813

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide?
The IUPAC name of 1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide (CID 173386038) is 1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide.
What is the SMILES notation for 1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide?
The canonical SMILES for 1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide is Br.CC1C[N+]2(C)CCN1CC2.[Br-].
What is the InChIKey of 1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide?
The InChIKey is WVBVEEAMTSVPBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2.2BrH/c1-8-7-10(2)5-3-9(8)4-6-10;;/h8H,3-7H2,1-2H3;2*1H/q+1;;/p-1.
What are the key properties of 1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide?
1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide has a molecular weight of 302.05 g/mol, XLogP of -2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-aza-1-azoniabicyclo[2.2.2]octane;bromide;hydrobromide is sourced from PubChem (CID 173386038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).