3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol

C8H15N2O2+ — CID 151767359

IUPAC3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol
SMILESCC(O)c1[nH]cc[n+]1CCCO
InChIInChI=1S/C8H14N2O2/c1-7(12)8-9-3-5-10(8)4-2-6-11/h3,5,7,11-12H,2,4,6H2,1H3/p+1
InChIKeyRRWBZPBJWJYXMR-UHFFFAOYSA-O
MW171.22 g/mol
LogP-0.26
Rot. Bonds4

About 3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol

3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol (PubChem CID 151767359) has the molecular formula C8H15N2O2+ and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol
PubChem CID151767359
Molecular FormulaC8H15N2O2+
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol
SMILESCC(O)c1[nH]cc[n+]1CCCO
InChIInChI=1S/C8H14N2O2/c1-7(12)8-9-3-5-10(8)4-2-6-11/h3,5,7,11-12H,2,4,6H2,1H3/p+1
InChIKeyRRWBZPBJWJYXMR-UHFFFAOYSA-O
XLogP-0.26
TPSA60.13 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol?
The IUPAC name of 3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol (CID 151767359) is 3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol.
What is the SMILES notation for 3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol?
The canonical SMILES for 3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol is CC(O)c1[nH]cc[n+]1CCCO.
What is the InChIKey of 3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol?
The InChIKey is RRWBZPBJWJYXMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2O2/c1-7(12)8-9-3-5-10(8)4-2-6-11/h3,5,7,11-12H,2,4,6H2,1H3/p+1.
What are the key properties of 3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol?
3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol has a molecular weight of 171.22 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-hydroxyethyl)-1H-imidazol-3-ium-3-yl]propan-1-ol is sourced from PubChem (CID 151767359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).