1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one

C13H20N2O5 — CID 160724922

IUPAC1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one
SMILESCCCCn1cc[n+](C)c1C(=O)[O-].O=C1OCCCO1
InChIInChI=1S/C9H14N2O2.C4H6O3/c1-3-4-5-11-7-6-10(2)8(11)9(12)13;5-4-6-2-1-3-7-4/h6-7H,3-5H2,1-2H3;1-3H2
InChIKeyPSEAKPFHIMNYPK-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.02
Rot. Bonds4

About 1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one

1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one (PubChem CID 160724922) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one
PubChem CID160724922
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one
SMILESCCCCn1cc[n+](C)c1C(=O)[O-].O=C1OCCCO1
InChIInChI=1S/C9H14N2O2.C4H6O3/c1-3-4-5-11-7-6-10(2)8(11)9(12)13;5-4-6-2-1-3-7-4/h6-7H,3-5H2,1-2H3;1-3H2
InChIKeyPSEAKPFHIMNYPK-UHFFFAOYSA-N
XLogP0.02
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-octadecylimidazol-1-ium-2-carboxylate
CID 152705349
1-butyl-3-methylimidazol-3-ium-2-carboxylic acid
CID 11954670
1,3-didodecylimidazol-1-ium-2-carboxylate
CID 142550600
bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate
CID 91051628
1-butyl-2,3-dimethylimidazol-3-ium benzoate
CID 87436248
1-butyl-N-[3-[[(1-butyl-3-methylimidazol-3-ium-2-yl)-oxidomethylidene]amino]-4-methylcyclohexyl]-3-methylimidazol-3-ium-2-carboximidate
CID 154593810
1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11215194
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90882736
(1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride
CID 121467547

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one (CID 160724922) is 1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one is CCCCn1cc[n+](C)c1C(=O)[O-].O=C1OCCCO1.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one?
The InChIKey is PSEAKPFHIMNYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.C4H6O3/c1-3-4-5-11-7-6-10(2)8(11)9(12)13;5-4-6-2-1-3-7-4/h6-7H,3-5H2,1-2H3;1-3H2.
What are the key properties of 1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one?
1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one has a molecular weight of 284.31 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium-2-carboxylate;1,3-dioxan-2-one is sourced from PubChem (CID 160724922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).