4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate

C24H42N2O8Sn — CID 73307704

IUPAC4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate
SMILESCCCC[Sn](CCCC)(OC(=O)C=CC(=O)OCCN(C)C)OC(=O)C=CC(=O)OCCN(C)C
InChIInChI=1S/2C8H13NO4.2C4H9.Sn/c2*1-9(2)5-6-13-8(12)4-3-7(10)11;2*1-3-4-2;/h2*3-4H,5-6H2,1-2H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyPWKJNQZXAFKGPP-UHFFFAOYSA-L
MW605.32 g/mol
LogP2.44
Rot. Bonds18

About 4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate

4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate (PubChem CID 73307704) has the molecular formula C24H42N2O8Sn and a molecular weight of 605.32 g/mol. Its IUPAC name is 4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate.

Molecular Properties

Compound Name4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate
PubChem CID73307704
Molecular FormulaC24H42N2O8Sn
Molecular Weight605.32 g/mol
Exact Mass606.20
IUPAC Name4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate
SMILESCCCC[Sn](CCCC)(OC(=O)C=CC(=O)OCCN(C)C)OC(=O)C=CC(=O)OCCN(C)C
InChIInChI=1S/2C8H13NO4.2C4H9.Sn/c2*1-9(2)5-6-13-8(12)4-3-7(10)11;2*1-3-4-2;/h2*3-4H,5-6H2,1-2H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyPWKJNQZXAFKGPP-UHFFFAOYSA-L
XLogP2.44
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate?
The IUPAC name of 4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate (CID 73307704) is 4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate.
What is the SMILES notation for 4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate?
The canonical SMILES for 4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate is CCCC[Sn](CCCC)(OC(=O)C=CC(=O)OCCN(C)C)OC(=O)C=CC(=O)OCCN(C)C.
What is the InChIKey of 4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate?
The InChIKey is PWKJNQZXAFKGPP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H13NO4.2C4H9.Sn/c2*1-9(2)5-6-13-8(12)4-3-7(10)11;2*1-3-4-2;/h2*3-4H,5-6H2,1-2H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of 4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate?
4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate has a molecular weight of 605.32 g/mol, XLogP of 2.44, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[dibutyl-[4-[2-(dimethylamino)ethoxy]-4-oxobut-2-enoyl]oxystannyl] 1-O-[2-(dimethylamino)ethyl] but-2-enedioate is sourced from PubChem (CID 73307704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).