1-benzyl-1,2,5-trimethylpyrrolidin-1-ium

C14H22N+ — CID 89308180

IUPAC1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
SMILESCC1CCC(C)[N+]1(C)Cc1ccccc1
InChIInChI=1S/C14H22N/c1-12-9-10-13(2)15(12,3)11-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3/q+1
InChIKeyBXVSBSCDZSKPCQ-UHFFFAOYSA-N
MW204.34 g/mol
LogP3.20
Rot. Bonds2

About 1-benzyl-1,2,5-trimethylpyrrolidin-1-ium

1-benzyl-1,2,5-trimethylpyrrolidin-1-ium (PubChem CID 89308180) has the molecular formula C14H22N+ and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-benzyl-1,2,5-trimethylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
PubChem CID89308180
Molecular FormulaC14H22N+
Molecular Weight204.34 g/mol
Exact Mass204.17
IUPAC Name1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
SMILESCC1CCC(C)[N+]1(C)Cc1ccccc1
InChIInChI=1S/C14H22N/c1-12-9-10-13(2)15(12,3)11-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3/q+1
InChIKeyBXVSBSCDZSKPCQ-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 100915975
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158
(3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium
CID 163790789
(1R,5S)-1-benzyl-5-methoxycarbonyl-2-methylpiperidin-1-ium-1-carboxylic acid
CID 87227664
1-benzyl-1-methylpiperidin-1-ium-3-amine
CID 123333567
3-(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile bromide
CID 11306622
(2R,5R)-1,2-dimethyl-1-oxido-5-phenylpyrrolidin-1-ium
CID 15191886
2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide
CID 3031584
ethylbenzene;methylcyclobutane
CID 176989756
1-benzyl-1-ethylaziridin-1-ium
CID 23618154
(1S,3S)-1-benzyl-3,6-dimethylpiperidin-1-ium-1,3-dicarboxylic acid
CID 87227474

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2,5-trimethylpyrrolidin-1-ium?
The IUPAC name of 1-benzyl-1,2,5-trimethylpyrrolidin-1-ium (CID 89308180) is 1-benzyl-1,2,5-trimethylpyrrolidin-1-ium.
What is the SMILES notation for 1-benzyl-1,2,5-trimethylpyrrolidin-1-ium?
The canonical SMILES for 1-benzyl-1,2,5-trimethylpyrrolidin-1-ium is CC1CCC(C)[N+]1(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1,2,5-trimethylpyrrolidin-1-ium?
The InChIKey is BXVSBSCDZSKPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N/c1-12-9-10-13(2)15(12,3)11-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3/q+1.
What are the key properties of 1-benzyl-1,2,5-trimethylpyrrolidin-1-ium?
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium has a molecular weight of 204.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2,5-trimethylpyrrolidin-1-ium is sourced from PubChem (CID 89308180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).