2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium

C22H24Cl2O3Os-2 — CID 153404164

IUPAC2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium
SMILESO=[Os].[CH2-]C1CCC2(CC1)OCCO2.[CH2-]c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H9Cl2.C9H15O2.O.Os/c1-9-2-4-10(5-3-9)12-7-6-11(14)8-13(12)15;1-8-2-4-9(5-3-8)10-6-7-11-9;;/h2-8H,1H2;8H,1-7H2;;/q2*-1;;
InChIKeyIKWZTXXPVKNBHI-UHFFFAOYSA-N
MW597.57 g/mol
LogP6.48
Rot. Bonds1

About 2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium

2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium (PubChem CID 153404164) has the molecular formula C22H24Cl2O3Os-2 and a molecular weight of 597.57 g/mol. Its IUPAC name is 2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium.

Molecular Properties

Compound Name2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium
PubChem CID153404164
Molecular FormulaC22H24Cl2O3Os-2
Molecular Weight597.57 g/mol
Exact Mass598.07
IUPAC Name2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium
SMILESO=[Os].[CH2-]C1CCC2(CC1)OCCO2.[CH2-]c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H9Cl2.C9H15O2.O.Os/c1-9-2-4-10(5-3-9)12-7-6-11(14)8-13(12)15;1-8-2-4-9(5-3-8)10-6-7-11-9;;/h2-8H,1H2;8H,1-7H2;;/q2*-1;;
InChIKeyIKWZTXXPVKNBHI-UHFFFAOYSA-N
XLogP6.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium?
The IUPAC name of 2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium (CID 153404164) is 2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium.
What is the SMILES notation for 2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium?
The canonical SMILES for 2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium is O=[Os].[CH2-]C1CCC2(CC1)OCCO2.[CH2-]c1ccc(-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium?
The InChIKey is IKWZTXXPVKNBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2.C9H15O2.O.Os/c1-9-2-4-10(5-3-9)12-7-6-11(14)8-13(12)15;1-8-2-4-9(5-3-8)10-6-7-11-9;;/h2-8H,1H2;8H,1-7H2;;/q2*-1;;.
What are the key properties of 2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium?
2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium has a molecular weight of 597.57 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(4-methanidylphenyl)benzene;8-methanidyl-1,4-dioxaspiro[4.5]decane;oxoosmium is sourced from PubChem (CID 153404164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).