(1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride

C23H22ClN2P — CID 122585917

IUPAC(1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride
SMILESCn1cnc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Cl-]
InChIInChI=1S/C23H22N2P.ClH/c1-25-17-20(24-19-25)18-26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-17,19H,18H2,1H3;1H/q+1;/p-1
InChIKeyPDUQDLDZMJANDM-UHFFFAOYSA-M
MW392.87 g/mol
LogP0.92
Rot. Bonds5

About (1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride

(1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride (PubChem CID 122585917) has the molecular formula C23H22ClN2P and a molecular weight of 392.87 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride
PubChem CID122585917
Molecular FormulaC23H22ClN2P
Molecular Weight392.87 g/mol
Exact Mass392.12
IUPAC Name(1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride
SMILESCn1cnc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Cl-]
InChIInChI=1S/C23H22N2P.ClH/c1-25-17-20(24-19-25)18-26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-17,19H,18H2,1H3;1H/q+1;/p-1
InChIKeyPDUQDLDZMJANDM-UHFFFAOYSA-M
XLogP0.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride?
The IUPAC name of (1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride (CID 122585917) is (1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride.
What is the SMILES notation for (1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride?
The canonical SMILES for (1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride is Cn1cnc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[Cl-].
What is the InChIKey of (1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride?
The InChIKey is PDUQDLDZMJANDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N2P.ClH/c1-25-17-20(24-19-25)18-26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-17,19H,18H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride?
(1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride has a molecular weight of 392.87 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)methyl-triphenylphosphanium chloride is sourced from PubChem (CID 122585917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).