3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride

C9H17ClN2O2 — CID 86668267

IUPAC3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride
SMILESCCCn1cc[n+](CC(O)CO)c1.[Cl-]
InChIInChI=1S/C9H17N2O2.ClH/c1-2-3-10-4-5-11(8-10)6-9(13)7-12;/h4-5,8-9,12-13H,2-3,6-7H2,1H3;1H/q+1;/p-1
InChIKeySPYJXKMMLFTTPX-UHFFFAOYSA-M
MW220.70 g/mol
LogP-3.46
Rot. Bonds5

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

3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride (PubChem CID 86668267) has the molecular formula C9H17ClN2O2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride.

Molecular Properties

Compound Name3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride
PubChem CID86668267
Molecular FormulaC9H17ClN2O2
Molecular Weight220.70 g/mol
Exact Mass220.10
IUPAC Name3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride
SMILESCCCn1cc[n+](CC(O)CO)c1.[Cl-]
InChIInChI=1S/C9H17N2O2.ClH/c1-2-3-10-4-5-11(8-10)6-9(13)7-12;/h4-5,8-9,12-13H,2-3,6-7H2,1H3;1H/q+1;/p-1
InChIKeySPYJXKMMLFTTPX-UHFFFAOYSA-M
XLogP-3.46
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 5-3.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride?
The IUPAC name of 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride (CID 86668267) is 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride.
What is the SMILES notation for 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride?
The canonical SMILES for 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride is CCCn1cc[n+](CC(O)CO)c1.[Cl-].
What is the InChIKey of 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride?
The InChIKey is SPYJXKMMLFTTPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2O2.ClH/c1-2-3-10-4-5-11(8-10)6-9(13)7-12;/h4-5,8-9,12-13H,2-3,6-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride?
3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride has a molecular weight of 220.70 g/mol, XLogP of -3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propylimidazol-1-ium-1-yl)propane-1,2-diol chloride is sourced from PubChem (CID 86668267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).