butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole

C10H22N2O4S — CID 157313123

IUPACbutyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole
SMILESCCCCOS(=O)(=O)O.CCN1C=CN(C)C1
InChIInChI=1S/C6H12N2.C4H10O4S/c1-3-8-5-4-7(2)6-8;1-2-3-4-8-9(5,6)7/h4-5H,3,6H2,1-2H3;2-4H2,1H3,(H,5,6,7)
InChIKeyBDGPTGIGVPNEPS-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.29
Rot. Bonds5

About butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole

butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole (PubChem CID 157313123) has the molecular formula C10H22N2O4S and a molecular weight of 266.36 g/mol. Its IUPAC name is butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole.

Molecular Properties

Compound Namebutyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole
PubChem CID157313123
Molecular FormulaC10H22N2O4S
Molecular Weight266.36 g/mol
Exact Mass266.13
IUPAC Namebutyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole
SMILESCCCCOS(=O)(=O)O.CCN1C=CN(C)C1
InChIInChI=1S/C6H12N2.C4H10O4S/c1-3-8-5-4-7(2)6-8;1-2-3-4-8-9(5,6)7/h4-5H,3,6H2,1-2H3;2-4H2,1H3,(H,5,6,7)
InChIKeyBDGPTGIGVPNEPS-UHFFFAOYSA-N
XLogP1.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole?
The IUPAC name of butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole (CID 157313123) is butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole.
What is the SMILES notation for butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole?
The canonical SMILES for butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole is CCCCOS(=O)(=O)O.CCN1C=CN(C)C1.
What is the InChIKey of butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole?
The InChIKey is BDGPTGIGVPNEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C4H10O4S/c1-3-8-5-4-7(2)6-8;1-2-3-4-8-9(5,6)7/h4-5H,3,6H2,1-2H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole?
butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole has a molecular weight of 266.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole is sourced from PubChem (CID 157313123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).