[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate

C20H38N2O6S — CID 158822834

IUPAC[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCC[C@@H](C)OC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C12H21N2O2.C8H18O4S/c1-4-5-6-11(2)16-12(15)9-14-8-7-13(3)10-14;1-2-3-4-5-6-7-8-12-13(9,10)11/h7-8,10-11H,4-6,9H2,1-3H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1/t11-;/m1./s1
InChIKeyIWBVLFOACXBSDA-RFVHGSKJSA-M
MW434.60 g/mol
LogP3.26
Rot. Bonds14

About [(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate

[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate (PubChem CID 158822834) has the molecular formula C20H38N2O6S and a molecular weight of 434.60 g/mol. Its IUPAC name is [(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate.

Molecular Properties

Compound Name[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
PubChem CID158822834
Molecular FormulaC20H38N2O6S
Molecular Weight434.60 g/mol
Exact Mass434.25
IUPAC Name[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCC[C@@H](C)OC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C12H21N2O2.C8H18O4S/c1-4-5-6-11(2)16-12(15)9-14-8-7-13(3)10-14;1-2-3-4-5-6-7-8-12-13(9,10)11/h7-8,10-11H,4-6,9H2,1-3H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1/t11-;/m1./s1
InChIKeyIWBVLFOACXBSDA-RFVHGSKJSA-M
XLogP3.26
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
CID 159748209
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367245
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
decyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 162624405
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367100
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
1-ethyl-3-methylimidazol-3-ium;propyl sulfate
CID 142693274
1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076287
3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076293
magnesium bis(tricosyl sulfate)
CID 101286759
1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076110

Frequently Asked Questions

What is the IUPAC name of [(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate?
The IUPAC name of [(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate (CID 158822834) is [(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate.
What is the SMILES notation for [(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate?
The canonical SMILES for [(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].CCCC[C@@H](C)OC(=O)Cn1cc[n+](C)c1.
What is the InChIKey of [(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate?
The InChIKey is IWBVLFOACXBSDA-RFVHGSKJSA-M. The full InChI is InChI=1S/C12H21N2O2.C8H18O4S/c1-4-5-6-11(2)16-12(15)9-14-8-7-13(3)10-14;1-2-3-4-5-6-7-8-12-13(9,10)11/h7-8,10-11H,4-6,9H2,1-3H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1/t11-;/m1./s1.
What are the key properties of [(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate?
[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate has a molecular weight of 434.60 g/mol, XLogP of 3.26, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate is sourced from PubChem (CID 158822834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).