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

C16H23N2O+ — CID 125115477

IUPAC1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium
SMILESCC(C)CCOCn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C16H23N2O/c1-15(2)8-11-19-14-18-10-9-17(13-18)12-16-6-4-3-5-7-16/h3-7,9-10,13,15H,8,11-12,14H2,1-2H3/q+1
InChIKeyWXUPNJVJHBLXAB-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.84
Rot. Bonds7

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

1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium (PubChem CID 125115477) has the molecular formula C16H23N2O+ and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium
PubChem CID125115477
Molecular FormulaC16H23N2O+
Molecular Weight259.37 g/mol
Exact Mass259.18
IUPAC Name1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium
SMILESCC(C)CCOCn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C16H23N2O/c1-15(2)8-11-19-14-18-10-9-17(13-18)12-16-6-4-3-5-7-16/h3-7,9-10,13,15H,8,11-12,14H2,1-2H3/q+1
InChIKeyWXUPNJVJHBLXAB-UHFFFAOYSA-N
XLogP2.84
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-propylimidazol-1-ium
CID 87808190
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
ethylbenzene;3-methyl-1-(3-methylbutoxy)butane
CID 67286495
1-[(4-chlorophenyl)methyl]-3-(propan-2-yloxymethyl)imidazol-1-ium
CID 125115465
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 46914812
1-[[1,4-bis(3-methylbutoxy)naphthalen-2-yl]methyl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium
CID 169273841
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
ethyl 2-[3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]acetate bromide
CID 176657599

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium?
The IUPAC name of 1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium (CID 125115477) is 1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium?
The canonical SMILES for 1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium is CC(C)CCOCn1cc[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium?
The InChIKey is WXUPNJVJHBLXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2O/c1-15(2)8-11-19-14-18-10-9-17(13-18)12-16-6-4-3-5-7-16/h3-7,9-10,13,15H,8,11-12,14H2,1-2H3/q+1.
What are the key properties of 1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium?
1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium has a molecular weight of 259.37 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium is sourced from PubChem (CID 125115477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).