3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride

C7H13ClN2O2 — CID 142708658

IUPAC3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride
SMILESC[n+]1cc[nH]c1CCC(O)O.[Cl-]
InChIInChI=1S/C7H12N2O2.ClH/c1-9-5-4-8-6(9)2-3-7(10)11;/h4-5,7,10-11H,2-3H2,1H3;1H
InChIKeyAMXYVBOTTABSJP-UHFFFAOYSA-N
MW192.65 g/mol
LogP-3.91
Rot. Bonds3

About 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride

3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride (PubChem CID 142708658) has the molecular formula C7H13ClN2O2 and a molecular weight of 192.65 g/mol. Its IUPAC name is 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride.

Molecular Properties

Compound Name3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride
PubChem CID142708658
Molecular FormulaC7H13ClN2O2
Molecular Weight192.65 g/mol
Exact Mass192.07
IUPAC Name3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride
SMILESC[n+]1cc[nH]c1CCC(O)O.[Cl-]
InChIInChI=1S/C7H12N2O2.ClH/c1-9-5-4-8-6(9)2-3-7(10)11;/h4-5,7,10-11H,2-3H2,1H3;1H
InChIKeyAMXYVBOTTABSJP-UHFFFAOYSA-N
XLogP-3.91
TPSA60.13 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 5-3.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid
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CID 90008470
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
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CID 66847310
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
CID 90333372
CID 90333372
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68840967
4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]benzene-1,3-diamine
CID 173286354
2-benzyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate
CID 161347563
2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium
CID 90765057

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride?
The IUPAC name of 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride (CID 142708658) is 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride.
What is the SMILES notation for 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride?
The canonical SMILES for 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride is C[n+]1cc[nH]c1CCC(O)O.[Cl-].
What is the InChIKey of 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride?
The InChIKey is AMXYVBOTTABSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2.ClH/c1-9-5-4-8-6(9)2-3-7(10)11;/h4-5,7,10-11H,2-3H2,1H3;1H.
What are the key properties of 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride?
3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride has a molecular weight of 192.65 g/mol, XLogP of -3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride is sourced from PubChem (CID 142708658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).