dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium

C17H24Cl2O3Ru — CID 158888116

IUPACdichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium
SMILES[CH2-][O+](c1ccc(CC(=O)OCC(C)C)cc1C=[Ru](Cl)Cl)C(C)C
InChIInChI=1S/C17H24O3.2ClH.Ru/c1-12(2)11-19-17(18)10-15-7-8-16(14(5)9-15)20(6)13(3)4;;;/h5,7-9,12-13H,6,10-11H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyMRMAJNJHPBTOEM-UHFFFAOYSA-L
MW448.35 g/mol
LogP4.97
Rot. Bonds7

About dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium

dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium (PubChem CID 158888116) has the molecular formula C17H24Cl2O3Ru and a molecular weight of 448.35 g/mol. Its IUPAC name is dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium.

Molecular Properties

Compound Namedichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium
PubChem CID158888116
Molecular FormulaC17H24Cl2O3Ru
Molecular Weight448.35 g/mol
Exact Mass448.01
IUPAC Namedichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium
SMILES[CH2-][O+](c1ccc(CC(=O)OCC(C)C)cc1C=[Ru](Cl)Cl)C(C)C
InChIInChI=1S/C17H24O3.2ClH.Ru/c1-12(2)11-19-17(18)10-15-7-8-16(14(5)9-15)20(6)13(3)4;;;/h5,7-9,12-13H,6,10-11H2,1-4H3;2*1H;/q;;;+2/p-2
InChIKeyMRMAJNJHPBTOEM-UHFFFAOYSA-L
XLogP4.97
TPSA29.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium?
The IUPAC name of dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium (CID 158888116) is dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium.
What is the SMILES notation for dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium?
The canonical SMILES for dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium is [CH2-][O+](c1ccc(CC(=O)OCC(C)C)cc1C=[Ru](Cl)Cl)C(C)C.
What is the InChIKey of dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium?
The InChIKey is MRMAJNJHPBTOEM-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H24O3.2ClH.Ru/c1-12(2)11-19-17(18)10-15-7-8-16(14(5)9-15)20(6)13(3)4;;;/h5,7-9,12-13H,6,10-11H2,1-4H3;2*1H;/q;;;+2/p-2.
What are the key properties of dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium?
dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium has a molecular weight of 448.35 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium is sourced from PubChem (CID 158888116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).