[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide

C29H24Cl2IN2OP — CID 2830111

IUPAC[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
SMILESCN(C)c1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C29H24Cl2N2OP.HI/c1-33(2)29-28(32-27(34-29)25-19-18-21(30)20-26(25)31)35(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;/h3-20H,1-2H3;1H/q+1;/p-1
InChIKeySCGILJOTDKHOMB-UHFFFAOYSA-M
MW645.31 g/mol
LogP3.34
Rot. Bonds6

About [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide

[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide (PubChem CID 2830111) has the molecular formula C29H24Cl2IN2OP and a molecular weight of 645.31 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
PubChem CID2830111
Molecular FormulaC29H24Cl2IN2OP
Molecular Weight645.31 g/mol
Exact Mass644.00
IUPAC Name[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
SMILESCN(C)c1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C29H24Cl2N2OP.HI/c1-33(2)29-28(32-27(34-29)25-19-18-21(30)20-26(25)31)35(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;/h3-20H,1-2H3;1H/q+1;/p-1
InChIKeySCGILJOTDKHOMB-UHFFFAOYSA-M
XLogP3.34
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 2830112
CID 2830112
CID 2887448
CID 2887448
CID 3089997
CID 3089997
CID 5085516
CID 5085516
CID 3735145
CID 3735145
CID 44656821
CID 44656821
CID 1730348
CID 1730348
CID 1799204
CID 1799204
CID 2304920
CID 2304920
CID 2834305
CID 2834305
CID 3962842
CID 3962842
CID 4597240
CID 4597240

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The IUPAC name of [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide (CID 2830111) is [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The canonical SMILES for [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide is CN(C)c1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
The InChIKey is SCGILJOTDKHOMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H24Cl2N2OP.HI/c1-33(2)29-28(32-27(34-29)25-19-18-21(30)20-26(25)31)35(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24;/h3-20H,1-2H3;1H/q+1;/p-1.
What are the key properties of [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide?
[2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide has a molecular weight of 645.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide is sourced from PubChem (CID 2830111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).