methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium

C26H44NO3PPdS — CID 131801533

IUPACmethanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium
SMILESCC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CNc1ccccc1-c1[c-]cccc1.CS(=O)(=O)O.[Pd]
InChIInChI=1S/C13H12N.C12H27P.CH4O3S.Pd/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(2,3)13(11(4,5)6)12(7,8)9;1-5(2,3)4;/h2-7,9-10,14H,1H3;1-9H3;1H3,(H,2,3,4);/q-1;;;/p+1
InChIKeyTXBLWSPEMVRTMO-UHFFFAOYSA-O
MW588.10 g/mol
LogP7.29
Rot. Bonds2

About methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium

methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium (PubChem CID 131801533) has the molecular formula C26H44NO3PPdS and a molecular weight of 588.10 g/mol. Its IUPAC name is methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium.

Molecular Properties

Compound Namemethanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium
PubChem CID131801533
Molecular FormulaC26H44NO3PPdS
Molecular Weight588.10 g/mol
Exact Mass587.18
IUPAC Namemethanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium
SMILESCC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CNc1ccccc1-c1[c-]cccc1.CS(=O)(=O)O.[Pd]
InChIInChI=1S/C13H12N.C12H27P.CH4O3S.Pd/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(2,3)13(11(4,5)6)12(7,8)9;1-5(2,3)4;/h2-7,9-10,14H,1H3;1-9H3;1H3,(H,2,3,4);/q-1;;;/p+1
InChIKeyTXBLWSPEMVRTMO-UHFFFAOYSA-O
XLogP7.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.10
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium?
The IUPAC name of methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium (CID 131801533) is methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium.
What is the SMILES notation for methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium?
The canonical SMILES for methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium is CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CNc1ccccc1-c1[c-]cccc1.CS(=O)(=O)O.[Pd].
What is the InChIKey of methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium?
The InChIKey is TXBLWSPEMVRTMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N.C12H27P.CH4O3S.Pd/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(2,3)13(11(4,5)6)12(7,8)9;1-5(2,3)4;/h2-7,9-10,14H,1H3;1-9H3;1H3,(H,2,3,4);/q-1;;;/p+1.
What are the key properties of methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium?
methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium has a molecular weight of 588.10 g/mol, XLogP of 7.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium is sourced from PubChem (CID 131801533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).