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

C23H34N2O8S — CID 87076056

IUPAC3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].COC(=O)[C@@H](C(=O)OCc1ccccc1)n1cc[n+](C)c1
InChIInChI=1S/C15H17N2O4.C8H18O4S/c1-16-8-9-17(11-16)13(14(18)20-2)15(19)21-10-12-6-4-3-5-7-12;1-2-3-4-5-6-7-8-12-13(9,10)11/h3-9,11,13H,10H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1/t13-;/m0./s1
InChIKeyBORKEBDKTBILKD-ZOWNYOTGSA-M
MW498.60 g/mol
LogP2.59
Rot. Bonds13

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

3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate (PubChem CID 87076056) has the molecular formula C23H34N2O8S and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
PubChem CID87076056
Molecular FormulaC23H34N2O8S
Molecular Weight498.60 g/mol
Exact Mass498.20
IUPAC Name3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].COC(=O)[C@@H](C(=O)OCc1ccccc1)n1cc[n+](C)c1
InChIInChI=1S/C15H17N2O4.C8H18O4S/c1-16-8-9-17(11-16)13(14(18)20-2)15(19)21-10-12-6-4-3-5-7-12;1-2-3-4-5-6-7-8-12-13(9,10)11/h3-9,11,13H,10H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1/t13-;/m0./s1
InChIKeyBORKEBDKTBILKD-ZOWNYOTGSA-M
XLogP2.59
TPSA127.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.59
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

3-O-benzyl 1-O-pentyl 2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076293
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-O-methyl 3-O-pentyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate
CID 87076110
azanium;nonyl sulfate;phenol
CID 18950369
trisodium;dodecyl sulfate;benzoate
CID 172740114
[(2R)-hexan-2-yl] 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 158822834
benzyl tridecyl sulfate
CID 169195796
butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
CID 87431787
3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
CID 23044609

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
The IUPAC name of 3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate (CID 87076056) is 3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
The canonical SMILES for 3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].COC(=O)[C@@H](C(=O)OCc1ccccc1)n1cc[n+](C)c1.
What is the InChIKey of 3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
The InChIKey is BORKEBDKTBILKD-ZOWNYOTGSA-M. The full InChI is InChI=1S/C15H17N2O4.C8H18O4S/c1-16-8-9-17(11-16)13(14(18)20-2)15(19)21-10-12-6-4-3-5-7-12;1-2-3-4-5-6-7-8-12-13(9,10)11/h3-9,11,13H,10H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1/t13-;/m0./s1.
What are the key properties of 3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate?
3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate has a molecular weight of 498.60 g/mol, XLogP of 2.59, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl (2S)-2-(3-methylimidazol-3-ium-1-yl)propanedioate;octyl sulfate is sourced from PubChem (CID 87076056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).