2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol

C18H25N2O5+ — CID 138965310

IUPAC2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol
SMILESCc1cc(C)c(-n2cc[n+](C3OC(CO)C(O)C(O)C3O)c2)c(C)c1
InChIInChI=1S/C18H25N2O5/c1-10-6-11(2)14(12(3)7-10)19-4-5-20(9-19)18-17(24)16(23)15(22)13(8-21)25-18/h4-7,9,13,15-18,21-24H,8H2,1-3H3/q+1
InChIKeyZTQVRRINZGKAHZ-UHFFFAOYSA-N
MW349.41 g/mol
LogP-0.34
Rot. Bonds3

About 2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol (PubChem CID 138965310) has the molecular formula C18H25N2O5+ and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol
PubChem CID138965310
Molecular FormulaC18H25N2O5+
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol
SMILESCc1cc(C)c(-n2cc[n+](C3OC(CO)C(O)C(O)C3O)c2)c(C)c1
InChIInChI=1S/C18H25N2O5/c1-10-6-11(2)14(12(3)7-10)19-4-5-20(9-19)18-17(24)16(23)15(22)13(8-21)25-18/h4-7,9,13,15-18,21-24H,8H2,1-3H3/q+1
InChIKeyZTQVRRINZGKAHZ-UHFFFAOYSA-N
XLogP-0.34
TPSA98.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-(2-(1-beta-D-Glucopyranosyl-1H-imidazol-4-yl)ethyl)-N-methyl-3-phenyl-2-propenamide
CID 5281818
benzimidazole, 1-beta-D-glucopyranosyl-5-methyl-
CID 171384807
2-[3-(2,4,6-Trimethylphenyl)imidazol-1-ium-1-yl]ethanol
CID 11638172
(2S)-3,3-dimethyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-1-ol
CID 101904054
Casimiroedin
CID 5382459
(2S)-3-methyl-2-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-1-ol
CID 101904053
1-beta-d-Gluco-pyranosyl-4-phenyl imidazole
CID 138392371
[3,4,5-Triacetyloxy-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl acetate
CID 138965308
[3,4,5-Tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 138965309
N-methyl-3-phenyl-N-[2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide
CID 284703
3-[3-(2,4,6-Trimethylphenyl)imidazol-1-ium-1-yl]propan-1-ol
CID 49766289
1-[1-[1-(2,4-Dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate
CID 59426583

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol (CID 138965310) is 2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol is Cc1cc(C)c(-n2cc[n+](C3OC(CO)C(O)C(O)C3O)c2)c(C)c1.
What is the InChIKey of 2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol?
The InChIKey is ZTQVRRINZGKAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O5/c1-10-6-11(2)14(12(3)7-10)19-4-5-20(9-19)18-17(24)16(23)15(22)13(8-21)25-18/h4-7,9,13,15-18,21-24H,8H2,1-3H3/q+1.
What are the key properties of 2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol has a molecular weight of 349.41 g/mol, XLogP of -0.34, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 138965310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).