2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane

C21H27N2+ — CID 90143278

IUPAC2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC[N+]12CCN(CC1Cc1ccccc1)C(Cc1ccccc1)C2
InChIInChI=1S/C21H27N2/c1-23-13-12-22(16-21(23)15-19-10-6-3-7-11-19)20(17-23)14-18-8-4-2-5-9-18/h2-11,20-21H,12-17H2,1H3/q+1
InChIKeyVDTOIELPUDQPMT-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.98
Rot. Bonds4

About 2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane

2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane (PubChem CID 90143278) has the molecular formula C21H27N2+ and a molecular weight of 307.46 g/mol. Its IUPAC name is 2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
PubChem CID90143278
Molecular FormulaC21H27N2+
Molecular Weight307.46 g/mol
Exact Mass307.22
IUPAC Name2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
SMILESC[N+]12CCN(CC1Cc1ccccc1)C(Cc1ccccc1)C2
InChIInChI=1S/C21H27N2/c1-23-13-12-22(16-21(23)15-19-10-6-3-7-11-19)20(17-23)14-18-8-4-2-5-9-18/h2-11,20-21H,12-17H2,1H3/q+1
InChIKeyVDTOIELPUDQPMT-UHFFFAOYSA-N
XLogP2.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.98
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

(2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 90119376
6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane
CID 123382213
(2R)-2-benzyl-1-methylaziridine
CID 87174257
(3R)-3-benzyl-1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane tetrafluoroborate
CID 140692440
2-benzyl-1,4,7-trimethyl-1,4,7-triazonane
CID 19975076
(5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione
CID 139093059
(2S)-2-benzyl-1-tert-butylsulfonylaziridine
CID 102284684
(2R,5S)-1,2-dibenzyl-5-methylpyrrolidine
CID 101143886
(6S)-2-benzyl-1,6-dimethylpiperazine
CID 82396482
2-benzyl-1-phenylazetidine
CID 163998842
2-benzyl-5-ethyl-1-methylpiperazine
CID 64843712
(5-benzyl-1-methylpyrrolidin-3-yl)methanamine
CID 83855321

Frequently Asked Questions

What is the IUPAC name of 2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane (CID 90143278) is 2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane is C[N+]12CCN(CC1Cc1ccccc1)C(Cc1ccccc1)C2.
What is the InChIKey of 2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane?
The InChIKey is VDTOIELPUDQPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2/c1-23-13-12-22(16-21(23)15-19-10-6-3-7-11-19)20(17-23)14-18-8-4-2-5-9-18/h2-11,20-21H,12-17H2,1H3/q+1.
What are the key properties of 2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane?
2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane has a molecular weight of 307.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 90143278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).