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

C23H26ClNO2Sn — CID 135122076

IUPAC3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
SMILESCc1ccc(/N=C(\CC(C)C)C2=C(O[Sn](C)(C)Cl)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO2.2CH3.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;;;;/h4-11,13,23H,12H2,1-3H3;2*1H3;1H;/q;;;;+2/p-2/b22-18+;;;;
InChIKeyXMBYXZBFHCUJLI-RODZRYPRSA-L
MW502.63 g/mol
LogP6.68
Rot. Bonds6

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

3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one (PubChem CID 135122076) has the molecular formula C23H26ClNO2Sn and a molecular weight of 502.63 g/mol. Its IUPAC name is 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
PubChem CID135122076
Molecular FormulaC23H26ClNO2Sn
Molecular Weight502.63 g/mol
Exact Mass503.07
IUPAC Name3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one
SMILESCc1ccc(/N=C(\CC(C)C)C2=C(O[Sn](C)(C)Cl)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO2.2CH3.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;;;;/h4-11,13,23H,12H2,1-3H3;2*1H3;1H;/q;;;;+2/p-2/b22-18+;;;;
InChIKeyXMBYXZBFHCUJLI-RODZRYPRSA-L
XLogP6.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 56.68
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 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one (CID 135122076) is 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one is Cc1ccc(/N=C(\CC(C)C)C2=C(O[Sn](C)(C)Cl)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
The InChIKey is XMBYXZBFHCUJLI-RODZRYPRSA-L. The full InChI is InChI=1S/C21H21NO2.2CH3.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;;;;/h4-11,13,23H,12H2,1-3H3;2*1H3;1H;/q;;;;+2/p-2/b22-18+;;;;.
What are the key properties of 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one?
3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one has a molecular weight of 502.63 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(dimethyl)stannyl]oxy-2-[N-(4-methylphenyl)-C-(2-methylpropyl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135122076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).