1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride

C17H15Cl3N2 — CID 46185147

IUPAC1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride
SMILESClc1ccc(Cn2cc[n+](Cc3ccc(Cl)cc3)c2)cc1.[Cl-]
InChIInChI=1S/C17H15Cl2N2.ClH/c18-16-5-1-14(2-6-16)11-20-9-10-21(13-20)12-15-3-7-17(19)8-4-15;/h1-10,13H,11-12H2;1H/q+1;/p-1
InChIKeyYYLQPWSDCSTLJD-UHFFFAOYSA-M
MW353.68 g/mol
LogP1.18
Rot. Bonds4

About 1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride

1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride (PubChem CID 46185147) has the molecular formula C17H15Cl3N2 and a molecular weight of 353.68 g/mol. Its IUPAC name is 1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride
PubChem CID46185147
Molecular FormulaC17H15Cl3N2
Molecular Weight353.68 g/mol
Exact Mass352.03
IUPAC Name1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride
SMILESClc1ccc(Cn2cc[n+](Cc3ccc(Cl)cc3)c2)cc1.[Cl-]
InChIInChI=1S/C17H15Cl2N2.ClH/c18-16-5-1-14(2-6-16)11-20-9-10-21(13-20)12-15-3-7-17(19)8-4-15;/h1-10,13H,11-12H2;1H/q+1;/p-1
InChIKeyYYLQPWSDCSTLJD-UHFFFAOYSA-M
XLogP1.18
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.68
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride?
The IUPAC name of 1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride (CID 46185147) is 1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride.
What is the SMILES notation for 1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride?
The canonical SMILES for 1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride is Clc1ccc(Cn2cc[n+](Cc3ccc(Cl)cc3)c2)cc1.[Cl-].
What is the InChIKey of 1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride?
The InChIKey is YYLQPWSDCSTLJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15Cl2N2.ClH/c18-16-5-1-14(2-6-16)11-20-9-10-21(13-20)12-15-3-7-17(19)8-4-15;/h1-10,13H,11-12H2;1H/q+1;/p-1.
What are the key properties of 1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride?
1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride has a molecular weight of 353.68 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-chlorophenyl)methyl]imidazol-1-ium chloride is sourced from PubChem (CID 46185147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).