2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one

C28H35Cl2NO2Sn — CID 135122132

IUPAC2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one
SMILESCCCC[Sn](Cl)(CCCC)OC1=C(/C(CC(C)C)=N\c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C20H18ClNO2.2C4H9.ClH.Sn/c1-12(2)11-17(22-14-9-7-13(21)8-10-14)18-19(23)15-5-3-4-6-16(15)20(18)24;2*1-3-4-2;;/h3-10,12,23H,11H2,1-2H3;2*1,3-4H2,2H3;1H;/q;;;;+2/p-2/b22-17-;;;;
InChIKeyDNRJMZVAMAUFBJ-SUVQGYCISA-L
MW607.21 g/mol
LogP9.36
Rot. Bonds12

About 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one

2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one (PubChem CID 135122132) has the molecular formula C28H35Cl2NO2Sn and a molecular weight of 607.21 g/mol. Its IUPAC name is 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one.

Molecular Properties

Compound Name2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one
PubChem CID135122132
Molecular FormulaC28H35Cl2NO2Sn
Molecular Weight607.21 g/mol
Exact Mass607.11
IUPAC Name2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one
SMILESCCCC[Sn](Cl)(CCCC)OC1=C(/C(CC(C)C)=N\c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C20H18ClNO2.2C4H9.ClH.Sn/c1-12(2)11-17(22-14-9-7-13(21)8-10-14)18-19(23)15-5-3-4-6-16(15)20(18)24;2*1-3-4-2;;/h3-10,12,23H,11H2,1-2H3;2*1,3-4H2,2H3;1H;/q;;;;+2/p-2/b22-17-;;;;
InChIKeyDNRJMZVAMAUFBJ-SUVQGYCISA-L
XLogP9.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.21
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one?
The IUPAC name of 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one (CID 135122132) is 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one.
What is the SMILES notation for 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one?
The canonical SMILES for 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one is CCCC[Sn](Cl)(CCCC)OC1=C(/C(CC(C)C)=N\c2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one?
The InChIKey is DNRJMZVAMAUFBJ-SUVQGYCISA-L. The full InChI is InChI=1S/C20H18ClNO2.2C4H9.ClH.Sn/c1-12(2)11-17(22-14-9-7-13(21)8-10-14)18-19(23)15-5-3-4-6-16(15)20(18)24;2*1-3-4-2;;/h3-10,12,23H,11H2,1-2H3;2*1,3-4H2,2H3;1H;/q;;;;+2/p-2/b22-17-;;;;.
What are the key properties of 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one?
2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one has a molecular weight of 607.21 g/mol, XLogP of 9.36, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-chlorophenyl)-C-(2-methylpropyl)carbonimidoyl]-3-[dibutyl(chloro)stannyl]oxyinden-1-one is sourced from PubChem (CID 135122132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).