2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride

C12H17ClN2O — CID 87084379

IUPAC2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
SMILESOCC[N+]1(Cc2ccccc2)C=NCC1.[Cl-]
InChIInChI=1S/C12H17N2O.ClH/c15-9-8-14(7-6-13-11-14)10-12-4-2-1-3-5-12;/h1-5,11,15H,6-10H2;1H/q+1;/p-1
InChIKeyPUSNWUZZWGSFKR-UHFFFAOYSA-M
MW240.73 g/mol
LogP-1.96
Rot. Bonds4

About 2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride

2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride (PubChem CID 87084379) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride.

Molecular Properties

Compound Name2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
PubChem CID87084379
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
SMILESOCC[N+]1(Cc2ccccc2)C=NCC1.[Cl-]
InChIInChI=1S/C12H17N2O.ClH/c15-9-8-14(7-6-13-11-14)10-12-4-2-1-3-5-12;/h1-5,11,15H,6-10H2;1H/q+1;/p-1
InChIKeyPUSNWUZZWGSFKR-UHFFFAOYSA-M
XLogP-1.96
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride?
The IUPAC name of 2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride (CID 87084379) is 2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride.
What is the SMILES notation for 2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride?
The canonical SMILES for 2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride is OCC[N+]1(Cc2ccccc2)C=NCC1.[Cl-].
What is the InChIKey of 2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride?
The InChIKey is PUSNWUZZWGSFKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N2O.ClH/c15-9-8-14(7-6-13-11-14)10-12-4-2-1-3-5-12;/h1-5,11,15H,6-10H2;1H/q+1;/p-1.
What are the key properties of 2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride?
2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride has a molecular weight of 240.73 g/mol, XLogP of -1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride is sourced from PubChem (CID 87084379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).