(1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate

C9H18N2O4S — CID 134519161

IUPAC(1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate
SMILESCCCC[N+]1(COS(=O)(=O)[O-])C=CN(C)C1
InChIInChI=1S/C9H18N2O4S/c1-3-4-6-11(7-5-10(2)8-11)9-15-16(12,13)14/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyMEVQVLQYUIBSSF-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.41
Rot. Bonds6

About (1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate

(1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate (PubChem CID 134519161) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is (1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate.

Molecular Properties

Compound Name(1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate
PubChem CID134519161
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name(1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate
SMILESCCCC[N+]1(COS(=O)(=O)[O-])C=CN(C)C1
InChIInChI=1S/C9H18N2O4S/c1-3-4-6-11(7-5-10(2)8-11)9-15-16(12,13)14/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeyMEVQVLQYUIBSSF-UHFFFAOYSA-N
XLogP0.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate?
The IUPAC name of (1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate (CID 134519161) is (1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate.
What is the SMILES notation for (1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate?
The canonical SMILES for (1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate is CCCC[N+]1(COS(=O)(=O)[O-])C=CN(C)C1.
What is the InChIKey of (1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate?
The InChIKey is MEVQVLQYUIBSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-3-4-6-11(7-5-10(2)8-11)9-15-16(12,13)14/h5,7H,3-4,6,8-9H2,1-2H3.
What are the key properties of (1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate?
(1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate has a molecular weight of 250.32 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methyl-2H-imidazol-1-ium-1-yl)methyl sulfate is sourced from PubChem (CID 134519161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).