6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane

C16H25N2+ — CID 123382213

IUPAC6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane
SMILESCC1CN2CC[N+](C)(C1)CC2Cc1ccccc1
InChIInChI=1S/C16H25N2/c1-14-11-17-8-9-18(2,12-14)13-16(17)10-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/q+1
InChIKeyHZEIOZXCSCSYDY-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.01
Rot. Bonds2

About 6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane

6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane (PubChem CID 123382213) has the molecular formula C16H25N2+ and a molecular weight of 245.39 g/mol. Its IUPAC name is 6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane
PubChem CID123382213
Molecular FormulaC16H25N2+
Molecular Weight245.39 g/mol
Exact Mass245.20
IUPAC Name6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane
SMILESCC1CN2CC[N+](C)(C1)CC2Cc1ccccc1
InChIInChI=1S/C16H25N2/c1-14-11-17-8-9-18(2,12-14)13-16(17)10-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/q+1
InChIKeyHZEIOZXCSCSYDY-UHFFFAOYSA-N
XLogP2.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.01
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

2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane
CID 90143278
(2S,5S)-2,5-dibenzyl-1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate
CID 90119376
(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
(2R,5S)-1,2-dibenzyl-5-methylpyrrolidine
CID 101143886
(6S)-2-benzyl-1,6-dimethylpiperazine
CID 82396482
(5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione
CID 139093059
2-benzyl-5-methylpiperidine-1-carboxylic acid
CID 175023427
2-benzyl-1-tert-butylpyrrolidine
CID 44597926
2-benzyl-4-methylpiperidine-1-carboxylic acid
CID 175595990
2-benzyl-1,5-dimethylpiperazine
CID 64844005

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane?
The IUPAC name of 6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane (CID 123382213) is 6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane.
What is the SMILES notation for 6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane?
The canonical SMILES for 6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane is CC1CN2CC[N+](C)(C1)CC2Cc1ccccc1.
What is the InChIKey of 6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane?
The InChIKey is HZEIOZXCSCSYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2/c1-14-11-17-8-9-18(2,12-14)13-16(17)10-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3/q+1.
What are the key properties of 6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane?
6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane has a molecular weight of 245.39 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1,3-dimethyl-5-aza-1-azoniabicyclo[3.2.2]nonane is sourced from PubChem (CID 123382213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).