bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate

C18H36N4O5S — CID 175434086

IUPACbis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.COC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H15N2.C2H6O.H2O4S/c2*1-3-4-5-10-7-6-9(2)8-10;1-3-2;1-5(2,3)4/h2*6-8H,3-5H2,1-2H3;1-2H3;(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyPWVWNEWKZSQEAV-UHFFFAOYSA-L
MW420.58 g/mol
LogP1.15
Rot. Bonds6

About bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate

bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate (PubChem CID 175434086) has the molecular formula C18H36N4O5S and a molecular weight of 420.58 g/mol. Its IUPAC name is bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate.

Molecular Properties

Compound Namebis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
PubChem CID175434086
Molecular FormulaC18H36N4O5S
Molecular Weight420.58 g/mol
Exact Mass420.24
IUPAC Namebis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.COC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H15N2.C2H6O.H2O4S/c2*1-3-4-5-10-7-6-9(2)8-10;1-3-2;1-5(2,3)4/h2*6-8H,3-5H2,1-2H3;1-2H3;(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyPWVWNEWKZSQEAV-UHFFFAOYSA-L
XLogP1.15
TPSA107.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;2,2,2-trifluoroethanesulfonate
CID 140652261
1-butyl-3-methylimidazol-3-ium;trimethyl phosphate
CID 175119009
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
magnesium;1-butyl-3-methylimidazol-3-ium;hydride;trifluoromethanesulfonic acid
CID 175115848
1-butyl-3-methylimidazol-3-ium;dihydrogen phosphite
CID 87096076

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate?
The IUPAC name of bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate (CID 175434086) is bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate.
What is the SMILES notation for bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate?
The canonical SMILES for bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate is CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.COC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate?
The InChIKey is PWVWNEWKZSQEAV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H15N2.C2H6O.H2O4S/c2*1-3-4-5-10-7-6-9(2)8-10;1-3-2;1-5(2,3)4/h2*6-8H,3-5H2,1-2H3;1-2H3;(H2,1,2,3,4)/q2*+1;;/p-2.
What are the key properties of bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate?
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate has a molecular weight of 420.58 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate is sourced from PubChem (CID 175434086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).