3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium

C16H15N2+ — CID 25246341

IUPAC3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium
SMILESc1ccc(-c2ccc(C[n+]3cc[nH]c3)cc2)cc1
InChIInChI=1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2/p+1
InChIKeyDLYMRVCQTVOYEW-UHFFFAOYSA-O
MW235.31 g/mol
LogP3.02
Rot. Bonds3

About 3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium

3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium (PubChem CID 25246341) has the molecular formula C16H15N2+ and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium
PubChem CID25246341
Molecular FormulaC16H15N2+
Molecular Weight235.31 g/mol
Exact Mass235.12
IUPAC Name3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium
SMILESc1ccc(-c2ccc(C[n+]3cc[nH]c3)cc2)cc1
InChIInChI=1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2/p+1
InChIKeyDLYMRVCQTVOYEW-UHFFFAOYSA-O
XLogP3.02
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium?
The IUPAC name of 3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium (CID 25246341) is 3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium?
The canonical SMILES for 3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium is c1ccc(-c2ccc(C[n+]3cc[nH]c3)cc2)cc1.
What is the InChIKey of 3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium?
The InChIKey is DLYMRVCQTVOYEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2/p+1.
What are the key properties of 3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium?
3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium has a molecular weight of 235.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylphenyl)methyl]-1H-imidazol-3-ium is sourced from PubChem (CID 25246341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).