(1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride

C23H23ClN2P+ — CID 122585892

IUPAC(1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride
SMILESCl.Cn1cnc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
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;
InChIKeyPDUQDLDZMJANDM-UHFFFAOYSA-N
MW393.88 g/mol
LogP4.34
Rot. Bonds5

About (1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride

(1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride (PubChem CID 122585892) has the molecular formula C23H23ClN2P+ and a molecular weight of 393.88 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride
PubChem CID122585892
Molecular FormulaC23H23ClN2P+
Molecular Weight393.88 g/mol
Exact Mass393.13
IUPAC Name(1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride
SMILESCl.Cn1cnc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
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;
InChIKeyPDUQDLDZMJANDM-UHFFFAOYSA-N
XLogP4.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.34
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;hydrochloride?
The IUPAC name of (1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride (CID 122585892) is (1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride.
What is the SMILES notation for (1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride?
The canonical SMILES for (1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride is Cl.Cn1cnc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride?
The InChIKey is PDUQDLDZMJANDM-UHFFFAOYSA-N. 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;.
What are the key properties of (1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride?
(1-methylimidazol-4-yl)methyl-triphenylphosphanium;hydrochloride has a molecular weight of 393.88 g/mol, XLogP of 4.34, 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;hydrochloride is sourced from PubChem (CID 122585892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).