1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate

C21H40N2O7S — CID 87367100

IUPAC1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCCOC(C)OC(=O)Cn1cc[n+](C)c1C
InChIInChI=1S/C13H23N2O3.C8H18O4S/c1-5-6-9-17-12(3)18-13(16)10-15-8-7-14(4)11(15)2;1-2-3-4-5-6-7-8-12-13(9,10)11/h7-8,12H,5-6,9-10H2,1-4H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyGRFNBEQPBGBUCM-UHFFFAOYSA-M
MW464.63 g/mol
LogP3.15
Rot. Bonds15

About 1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate

1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate (PubChem CID 87367100) has the molecular formula C21H40N2O7S and a molecular weight of 464.63 g/mol. Its IUPAC name is 1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate.

Molecular Properties

Compound Name1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate
PubChem CID87367100
Molecular FormulaC21H40N2O7S
Molecular Weight464.63 g/mol
Exact Mass464.26
IUPAC Name1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCCOC(C)OC(=O)Cn1cc[n+](C)c1C
InChIInChI=1S/C13H23N2O3.C8H18O4S/c1-5-6-9-17-12(3)18-13(16)10-15-8-7-14(4)11(15)2;1-2-3-4-5-6-7-8-12-13(9,10)11/h7-8,12H,5-6,9-10H2,1-4H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeyGRFNBEQPBGBUCM-UHFFFAOYSA-M
XLogP3.15
TPSA110.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 158822834
octyl sulfate;[(1R)-1-phenylpentyl] 2-(3-methylimidazol-3-ium-1-yl)acetate
CID 159748209
1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076287
2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate
CID 87723092
2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide
CID 87366943
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367245
decyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 162624405
azanium;ethanol;tetradecyl sulfate
CID 158184471
azanium;ethanol;octadecyl sulfate
CID 157483069
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
triazanium;dodecyl sulfate;ethanolate
CID 140986247

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate?
The IUPAC name of 1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate (CID 87367100) is 1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate.
What is the SMILES notation for 1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate?
The canonical SMILES for 1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].CCCCOC(C)OC(=O)Cn1cc[n+](C)c1C.
What is the InChIKey of 1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate?
The InChIKey is GRFNBEQPBGBUCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23N2O3.C8H18O4S/c1-5-6-9-17-12(3)18-13(16)10-15-8-7-14(4)11(15)2;1-2-3-4-5-6-7-8-12-13(9,10)11/h7-8,12H,5-6,9-10H2,1-4H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate?
1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate has a molecular weight of 464.63 g/mol, XLogP of 3.15, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate;octyl sulfate is sourced from PubChem (CID 87367100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).