[(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride

C32H34ClN2OP — CID 45129069

IUPAC[(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride
SMILESCc1ccc(N/C=C(/NC(=O)C(C)(C)C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C32H33N2OP.ClH/c1-25-20-22-26(23-21-25)33-24-30(34-31(35)32(2,3)4)36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29;/h5-24,33H,1-4H3;1H/b30-24-;
InChIKeyCLPWHBMINCHMLS-BXMGYBSLSA-N
MW529.06 g/mol
LogP3.37
Rot. Bonds7

About [(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride

[(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride (PubChem CID 45129069) has the molecular formula C32H34ClN2OP and a molecular weight of 529.06 g/mol. Its IUPAC name is [(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride
PubChem CID45129069
Molecular FormulaC32H34ClN2OP
Molecular Weight529.06 g/mol
Exact Mass528.21
IUPAC Name[(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride
SMILESCc1ccc(N/C=C(/NC(=O)C(C)(C)C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C32H33N2OP.ClH/c1-25-20-22-26(23-21-25)33-24-30(34-31(35)32(2,3)4)36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29;/h5-24,33H,1-4H3;1H/b30-24-;
InChIKeyCLPWHBMINCHMLS-BXMGYBSLSA-N
XLogP3.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 53.37
H-Bond Donors ≤ 52
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 [(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride?
The IUPAC name of [(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride (CID 45129069) is [(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride.
What is the SMILES notation for [(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride?
The canonical SMILES for [(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride is Cc1ccc(N/C=C(/NC(=O)C(C)(C)C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Cl-].
What is the InChIKey of [(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride?
The InChIKey is CLPWHBMINCHMLS-BXMGYBSLSA-N. The full InChI is InChI=1S/C32H33N2OP.ClH/c1-25-20-22-26(23-21-25)33-24-30(34-31(35)32(2,3)4)36(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29;/h5-24,33H,1-4H3;1H/b30-24-;.
What are the key properties of [(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride?
[(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride has a molecular weight of 529.06 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(2,2-dimethylpropanoylamino)-2-(4-methylanilino)ethenyl]-triphenylphosphanium chloride is sourced from PubChem (CID 45129069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).