1-benzyl-3-(methoxymethyl)imidazol-1-ium

C12H15N2O+ — CID 125115319

IUPAC1-benzyl-3-(methoxymethyl)imidazol-1-ium
SMILESCOCn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C12H15N2O/c1-15-11-14-8-7-13(10-14)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3/q+1
InChIKeyHLMSRBPSIIINTK-UHFFFAOYSA-N
MW203.27 g/mol
LogP1.43
Rot. Bonds4

About 1-benzyl-3-(methoxymethyl)imidazol-1-ium

1-benzyl-3-(methoxymethyl)imidazol-1-ium (PubChem CID 125115319) has the molecular formula C12H15N2O+ and a molecular weight of 203.27 g/mol. Its IUPAC name is 1-benzyl-3-(methoxymethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(methoxymethyl)imidazol-1-ium
PubChem CID125115319
Molecular FormulaC12H15N2O+
Molecular Weight203.27 g/mol
Exact Mass203.12
IUPAC Name1-benzyl-3-(methoxymethyl)imidazol-1-ium
SMILESCOCn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C12H15N2O/c1-15-11-14-8-7-13(10-14)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3/q+1
InChIKeyHLMSRBPSIIINTK-UHFFFAOYSA-N
XLogP1.43
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium
CID 125115477
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87584554
3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide
CID 87121308
1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium
CID 125115304
1-(ethoxymethyl)-3-(phenylmethoxymethyl)imidazol-3-ium
CID 125115411
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696
(5S)-5-[(3-benzylimidazol-3-ium-1-yl)methyl]pyrrolidin-2-one
CID 53388648
1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 123715886

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(methoxymethyl)imidazol-1-ium?
The IUPAC name of 1-benzyl-3-(methoxymethyl)imidazol-1-ium (CID 125115319) is 1-benzyl-3-(methoxymethyl)imidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-(methoxymethyl)imidazol-1-ium?
The canonical SMILES for 1-benzyl-3-(methoxymethyl)imidazol-1-ium is COCn1cc[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-(methoxymethyl)imidazol-1-ium?
The InChIKey is HLMSRBPSIIINTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O/c1-15-11-14-8-7-13(10-14)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3/q+1.
What are the key properties of 1-benzyl-3-(methoxymethyl)imidazol-1-ium?
1-benzyl-3-(methoxymethyl)imidazol-1-ium has a molecular weight of 203.27 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(methoxymethyl)imidazol-1-ium is sourced from PubChem (CID 125115319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).