(1-butyl-3-methylimidazol-3-ium-2-yl) acetate

C10H17N2O2+ — CID 57475902

IUPAC(1-butyl-3-methylimidazol-3-ium-2-yl) acetate
SMILESCCCCn1cc[n+](C)c1OC(C)=O
InChIInChI=1S/C10H17N2O2/c1-4-5-6-12-8-7-11(3)10(12)14-9(2)13/h7-8H,4-6H2,1-3H3/q+1
InChIKeyNJQGZCAJFDBROI-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.04
Rot. Bonds4

About (1-butyl-3-methylimidazol-3-ium-2-yl) acetate

(1-butyl-3-methylimidazol-3-ium-2-yl) acetate (PubChem CID 57475902) has the molecular formula C10H17N2O2+ and a molecular weight of 197.26 g/mol. Its IUPAC name is (1-butyl-3-methylimidazol-3-ium-2-yl) acetate.

Molecular Properties

Compound Name(1-butyl-3-methylimidazol-3-ium-2-yl) acetate
PubChem CID57475902
Molecular FormulaC10H17N2O2+
Molecular Weight197.26 g/mol
Exact Mass197.13
IUPAC Name(1-butyl-3-methylimidazol-3-ium-2-yl) acetate
SMILESCCCCn1cc[n+](C)c1OC(C)=O
InChIInChI=1S/C10H17N2O2/c1-4-5-6-12-8-7-11(3)10(12)14-9(2)13/h7-8H,4-6H2,1-3H3/q+1
InChIKeyNJQGZCAJFDBROI-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
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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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) acetate?
The IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) acetate (CID 57475902) is (1-butyl-3-methylimidazol-3-ium-2-yl) acetate.
What is the SMILES notation for (1-butyl-3-methylimidazol-3-ium-2-yl) acetate?
The canonical SMILES for (1-butyl-3-methylimidazol-3-ium-2-yl) acetate is CCCCn1cc[n+](C)c1OC(C)=O.
What is the InChIKey of (1-butyl-3-methylimidazol-3-ium-2-yl) acetate?
The InChIKey is NJQGZCAJFDBROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O2/c1-4-5-6-12-8-7-11(3)10(12)14-9(2)13/h7-8H,4-6H2,1-3H3/q+1.
What are the key properties of (1-butyl-3-methylimidazol-3-ium-2-yl) acetate?
(1-butyl-3-methylimidazol-3-ium-2-yl) acetate has a molecular weight of 197.26 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methylimidazol-3-ium-2-yl) acetate is sourced from PubChem (CID 57475902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).