1-(3-methylimidazol-3-ium-1-yl)butyl acetate

C10H17N2O2+ — CID 175074173

IUPAC1-(3-methylimidazol-3-ium-1-yl)butyl acetate
SMILESCCCC(OC(C)=O)n1cc[n+](C)c1
InChIInChI=1S/C10H17N2O2/c1-4-5-10(14-9(2)13)12-7-6-11(3)8-12/h6-8,10H,4-5H2,1-3H3/q+1
InChIKeyAIAMAKZGAQRCJM-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.17
Rot. Bonds4

About 1-(3-methylimidazol-3-ium-1-yl)butyl acetate

1-(3-methylimidazol-3-ium-1-yl)butyl acetate (PubChem CID 175074173) has the molecular formula C10H17N2O2+ and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-(3-methylimidazol-3-ium-1-yl)butyl acetate.

Molecular Properties

Compound Name1-(3-methylimidazol-3-ium-1-yl)butyl acetate
PubChem CID175074173
Molecular FormulaC10H17N2O2+
Molecular Weight197.26 g/mol
Exact Mass197.13
IUPAC Name1-(3-methylimidazol-3-ium-1-yl)butyl acetate
SMILESCCCC(OC(C)=O)n1cc[n+](C)c1
InChIInChI=1S/C10H17N2O2/c1-4-5-10(14-9(2)13)12-7-6-11(3)8-12/h6-8,10H,4-5H2,1-3H3/q+1
InChIKeyAIAMAKZGAQRCJM-UHFFFAOYSA-N
XLogP1.17
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-1-methoxyethyl)-3-methylimidazol-3-ium
CID 150459177
2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride
CID 175114861
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
4-(3-methylimidazol-3-ium-1-yl)tetradecan-2-yl 2-methylprop-2-enoate tetrafluoroborate
CID 174585990
1-(3-methylimidazol-3-ium-1-yl)hexan-1-one hexafluorophosphate
CID 174755182
[1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide
CID 19965800
2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175140991
1-(1-bromododecyl)-3-methylimidazol-3-ium
CID 142708661
N,3-dimethyl-N-pentan-3-ylimidazol-3-ium-1-carboxamide
CID 43571462
[2-[acetyloxy-(3-methylimidazol-3-ium-1-yl)methyl]-5-iodophenyl] acetate chloride
CID 175168337
(313C)heptan-4-yl acetate
CID 117065532

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)butyl acetate?
The IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)butyl acetate (CID 175074173) is 1-(3-methylimidazol-3-ium-1-yl)butyl acetate.
What is the SMILES notation for 1-(3-methylimidazol-3-ium-1-yl)butyl acetate?
The canonical SMILES for 1-(3-methylimidazol-3-ium-1-yl)butyl acetate is CCCC(OC(C)=O)n1cc[n+](C)c1.
What is the InChIKey of 1-(3-methylimidazol-3-ium-1-yl)butyl acetate?
The InChIKey is AIAMAKZGAQRCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O2/c1-4-5-10(14-9(2)13)12-7-6-11(3)8-12/h6-8,10H,4-5H2,1-3H3/q+1.
What are the key properties of 1-(3-methylimidazol-3-ium-1-yl)butyl acetate?
1-(3-methylimidazol-3-ium-1-yl)butyl acetate has a molecular weight of 197.26 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-3-ium-1-yl)butyl acetate is sourced from PubChem (CID 175074173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).