3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride

C16H16ClN2+ — CID 172758395

IUPAC3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride
SMILESCl.c1ccc(C[n+]2cc[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C16H14N2.ClH/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;/h1-12H,13H2;1H/p+1
InChIKeyLIOJOGAWBPJICS-UHFFFAOYSA-O
MW271.77 g/mol
LogP3.44
Rot. Bonds3

About 3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride

3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride (PubChem CID 172758395) has the molecular formula C16H16ClN2+ and a molecular weight of 271.77 g/mol. Its IUPAC name is 3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride.

Molecular Properties

Compound Name3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride
PubChem CID172758395
Molecular FormulaC16H16ClN2+
Molecular Weight271.77 g/mol
Exact Mass271.10
IUPAC Name3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride
SMILESCl.c1ccc(C[n+]2cc[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C16H14N2.ClH/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;/h1-12H,13H2;1H/p+1
InChIKeyLIOJOGAWBPJICS-UHFFFAOYSA-O
XLogP3.44
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-phenyl-1H-imidazol-3-ium
CID 139534668
3-ethyl-2-phenyl-1H-imidazol-3-ium
CID 15865415
iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium
CID 172721965
3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium
CID 90889143
3-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate
CID 3402114
benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)
CID 141137679
3-butyl-2-phenyl-1H-imidazol-3-ium acetate
CID 161168434
3-benzyl-2-tridecyl-1H-imidazol-3-ium
CID 69390813
3-benzyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91512997
3-benzyl-2-[(14S)-octacosan-14-yl]-1H-imidazol-3-ium
CID 91489441
3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium
CID 69405007
3-benzyl-2-[(10S)-docosan-10-yl]-1H-imidazol-3-ium
CID 91029121

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride?
The IUPAC name of 3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride (CID 172758395) is 3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride.
What is the SMILES notation for 3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride?
The canonical SMILES for 3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride is Cl.c1ccc(C[n+]2cc[nH]c2-c2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride?
The InChIKey is LIOJOGAWBPJICS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N2.ClH/c1-3-7-14(8-4-1)13-18-12-11-17-16(18)15-9-5-2-6-10-15;/h1-12H,13H2;1H/p+1.
What are the key properties of 3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride?
3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride has a molecular weight of 271.77 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride is sourced from PubChem (CID 172758395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).