3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol

C7H13N2O2+ — CID 24851222

IUPAC3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol
SMILESC[n+]1ccn(CC(O)CO)c1
InChIInChI=1S/C7H13N2O2/c1-8-2-3-9(6-8)4-7(11)5-10/h2-3,6-7,10-11H,4-5H2,1H3/q+1
InChIKeyLWGIQPNZYVSQQV-UHFFFAOYSA-N
MW157.19 g/mol
LogP-1.33
Rot. Bonds3

About 3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol

3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol (PubChem CID 24851222) has the molecular formula C7H13N2O2+ and a molecular weight of 157.19 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol
PubChem CID24851222
Molecular FormulaC7H13N2O2+
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol
SMILESC[n+]1ccn(CC(O)CO)c1
InChIInChI=1S/C7H13N2O2/c1-8-2-3-9(6-8)4-7(11)5-10/h2-3,6-7,10-11H,4-5H2,1H3/q+1
InChIKeyLWGIQPNZYVSQQV-UHFFFAOYSA-N
XLogP-1.33
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol (CID 24851222) is 3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol is C[n+]1ccn(CC(O)CO)c1.
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol?
The InChIKey is LWGIQPNZYVSQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O2/c1-8-2-3-9(6-8)4-7(11)5-10/h2-3,6-7,10-11H,4-5H2,1H3/q+1.
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol?
3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol has a molecular weight of 157.19 g/mol, XLogP of -1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propane-1,2-diol is sourced from PubChem (CID 24851222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).