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

C14H30N2O4S — CID 158061218

IUPACbutyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole
SMILESCCCCCCN1C=CN(C)C1.CCCCOS(=O)(=O)O
InChIInChI=1S/C10H20N2.C4H10O4S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-2-3-4-8-9(5,6)7/h8-9H,3-7,10H2,1-2H3;2-4H2,1H3,(H,5,6,7)
InChIKeyFKRBIQZNCQGBKW-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.85
Rot. Bonds9

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

butyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole (PubChem CID 158061218) has the molecular formula C14H30N2O4S and a molecular weight of 322.47 g/mol. Its IUPAC name is butyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole.

Molecular Properties

Compound Namebutyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole
PubChem CID158061218
Molecular FormulaC14H30N2O4S
Molecular Weight322.47 g/mol
Exact Mass322.19
IUPAC Namebutyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole
SMILESCCCCCCN1C=CN(C)C1.CCCCOS(=O)(=O)O
InChIInChI=1S/C10H20N2.C4H10O4S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-2-3-4-8-9(5,6)7/h8-9H,3-7,10H2,1-2H3;2-4H2,1H3,(H,5,6,7)
InChIKeyFKRBIQZNCQGBKW-UHFFFAOYSA-N
XLogP2.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.85
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-hexyl-3-methyl-2H-imidazole?
The IUPAC name of butyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole (CID 158061218) is butyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole.
What is the SMILES notation for butyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole?
The canonical SMILES for butyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole is CCCCCCN1C=CN(C)C1.CCCCOS(=O)(=O)O.
What is the InChIKey of butyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole?
The InChIKey is FKRBIQZNCQGBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2.C4H10O4S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-2-3-4-8-9(5,6)7/h8-9H,3-7,10H2,1-2H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole?
butyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole has a molecular weight of 322.47 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hydrogen sulfate;1-hexyl-3-methyl-2H-imidazole is sourced from PubChem (CID 158061218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).