1-butyl-3-methylimidazol-3-ium;butyl sulfate

C12H24N2O4S — CID 87240921

IUPAC1-butyl-3-methylimidazol-3-ium;butyl sulfate
SMILESCCCCOS(=O)(=O)[O-].CCCCn1cc[n+](C)c1
InChIInChI=1S/C8H15N2.C4H10O4S/c1-3-4-5-10-7-6-9(2)8-10;1-2-3-4-8-9(5,6)7/h6-8H,3-5H2,1-2H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyGMZZZEIFBDVRMN-UHFFFAOYSA-M
MW292.40 g/mol
LogP1.38
Rot. Bonds7

About 1-butyl-3-methylimidazol-3-ium;butyl sulfate

1-butyl-3-methylimidazol-3-ium;butyl sulfate (PubChem CID 87240921) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;butyl sulfate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;butyl sulfate
PubChem CID87240921
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name1-butyl-3-methylimidazol-3-ium;butyl sulfate
SMILESCCCCOS(=O)(=O)[O-].CCCCn1cc[n+](C)c1
InChIInChI=1S/C8H15N2.C4H10O4S/c1-3-4-5-10-7-6-9(2)8-10;1-2-3-4-8-9(5,6)7/h6-8H,3-5H2,1-2H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1
InChIKeyGMZZZEIFBDVRMN-UHFFFAOYSA-M
XLogP1.38
TPSA75.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
decyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 162624405
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
1-ethyl-3-methylimidazol-3-ium;propyl sulfate
CID 142693274
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate
CID 140652261
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367245
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;butyl sulfate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;butyl sulfate (CID 87240921) is 1-butyl-3-methylimidazol-3-ium;butyl sulfate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;butyl sulfate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;butyl sulfate is CCCCOS(=O)(=O)[O-].CCCCn1cc[n+](C)c1.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;butyl sulfate?
The InChIKey is GMZZZEIFBDVRMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C4H10O4S/c1-3-4-5-10-7-6-9(2)8-10;1-2-3-4-8-9(5,6)7/h6-8H,3-5H2,1-2H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;butyl sulfate?
1-butyl-3-methylimidazol-3-ium;butyl sulfate has a molecular weight of 292.40 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;butyl sulfate is sourced from PubChem (CID 87240921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).