1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate

C22H40N2O8S — CID 87076110

IUPAC1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCCCOC(=O)C(C)(C(=O)OC)n1cc[n+](C)c1
InChIInChI=1S/C14H23N2O4.C8H18O4S/c1-5-6-7-10-20-13(18)14(2,12(17)19-4)16-9-8-15(3)11-16;1-2-3-4-5-6-7-8-12-13(9,10)11/h8-9,11H,5-7,10H2,1-4H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeySMYUROVJGTWIGG-UHFFFAOYSA-M
MW492.64 g/mol
LogP2.76
Rot. Bonds15

About 1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate

1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate (PubChem CID 87076110) has the molecular formula C22H40N2O8S and a molecular weight of 492.64 g/mol. Its IUPAC name is 1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate.

Molecular Properties

Compound Name1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
PubChem CID87076110
Molecular FormulaC22H40N2O8S
Molecular Weight492.64 g/mol
Exact Mass492.25
IUPAC Name1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCCCOC(=O)C(C)(C(=O)OC)n1cc[n+](C)c1
InChIInChI=1S/C14H23N2O4.C8H18O4S/c1-5-6-7-10-20-13(18)14(2,12(17)19-4)16-9-8-15(3)11-16;1-2-3-4-5-6-7-8-12-13(9,10)11/h8-9,11H,5-7,10H2,1-4H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeySMYUROVJGTWIGG-UHFFFAOYSA-M
XLogP2.76
TPSA127.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

1-O-(1-ethoxyethyl) 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076287
1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
CID 87076146
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
3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076056
3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076293
magnesium bis(tricosyl sulfate)
CID 101286759
[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 158822834
1-butyl-3-methylimidazol-3-ium;butyl sulfate
CID 87240921
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
CID 87431787

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
The IUPAC name of 1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate (CID 87076110) is 1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate.
What is the SMILES notation for 1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
The canonical SMILES for 1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].CCCCCOC(=O)C(C)(C(=O)OC)n1cc[n+](C)c1.
What is the InChIKey of 1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
The InChIKey is SMYUROVJGTWIGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23N2O4.C8H18O4S/c1-5-6-7-10-20-13(18)14(2,12(17)19-4)16-9-8-15(3)11-16;1-2-3-4-5-6-7-8-12-13(9,10)11/h8-9,11H,5-7,10H2,1-4H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate has a molecular weight of 492.64 g/mol, XLogP of 2.76, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate is sourced from PubChem (CID 87076110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).