3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one

C29H38ClNO2Sn — CID 135122131

IUPAC3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
SMILESCCCC[Sn](Cl)(CCCC)OC1=C(/C(CC(C)C)=N\c2ccc(C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C21H21NO2.2C4H9.ClH.Sn/c1-13(2)12-18(22-15-10-8-14(3)9-11-15)19-20(23)16-6-4-5-7-17(16)21(19)24;2*1-3-4-2;;/h4-11,13,23H,12H2,1-3H3;2*1,3-4H2,2H3;1H;/q;;;;+2/p-2/b22-18-;;;;
InChIKeyCZZNYKOUUAGZOR-BLJMMOSVSA-L
MW586.79 g/mol
LogP9.02
Rot. Bonds12

About 3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one

3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one (PubChem CID 135122131) has the molecular formula C29H38ClNO2Sn and a molecular weight of 586.79 g/mol. Its IUPAC name is 3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
PubChem CID135122131
Molecular FormulaC29H38ClNO2Sn
Molecular Weight586.79 g/mol
Exact Mass587.16
IUPAC Name3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
SMILESCCCC[Sn](Cl)(CCCC)OC1=C(/C(CC(C)C)=N\c2ccc(C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C21H21NO2.2C4H9.ClH.Sn/c1-13(2)12-18(22-15-10-8-14(3)9-11-15)19-20(23)16-6-4-5-7-17(16)21(19)24;2*1-3-4-2;;/h4-11,13,23H,12H2,1-3H3;2*1,3-4H2,2H3;1H;/q;;;;+2/p-2/b22-18-;;;;
InChIKeyCZZNYKOUUAGZOR-BLJMMOSVSA-L
XLogP9.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.79
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 135416862
CID 135416862
CID 135417048
CID 135417048
CID 135436083
CID 135436083
CID 135441651
CID 135441651
CID 136276908
CID 136276908
CID 135411321
CID 135411321
CID 135401657
CID 135401657
CID 135408874
CID 135408874
CID 135449789
CID 135449789
CID 135418987
CID 135418987
CID 135442008
CID 135442008
CID 135498610
CID 135498610

Frequently Asked Questions

What is the IUPAC name of 3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one (CID 135122131) is 3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one is CCCC[Sn](Cl)(CCCC)OC1=C(/C(CC(C)C)=N\c2ccc(C)cc2)C(=O)c2ccccc21.
What is the InChIKey of 3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The InChIKey is CZZNYKOUUAGZOR-BLJMMOSVSA-L. The full InChI is InChI=1S/C21H21NO2.2C4H9.ClH.Sn/c1-13(2)12-18(22-15-10-8-14(3)9-11-15)19-20(23)16-6-4-5-7-17(16)21(19)24;2*1-3-4-2;;/h4-11,13,23H,12H2,1-3H3;2*1,3-4H2,2H3;1H;/q;;;;+2/p-2/b22-18-;;;;.
What are the key properties of 3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one has a molecular weight of 586.79 g/mol, XLogP of 9.02, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dibutyl(chloro)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135122131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).