[3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate

C29H57NO5Sn — CID 18674817

IUPAC[3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/CCC(OCOCCOC)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C17H30NO5.3C4H9.Sn/c1-5-6-7-16(22-13-21-11-10-20-4)15-12-18(3)9-8-17(15)23-14(2)19;3*1-3-4-2;/h1,5,15-17H,6-13H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyPMZVSJCDXTZXFJ-UHFFFAOYSA-N
MW618.49 g/mol
LogP6.60
Rot. Bonds21

About [3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate

[3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate (PubChem CID 18674817) has the molecular formula C29H57NO5Sn and a molecular weight of 618.49 g/mol. Its IUPAC name is [3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
PubChem CID18674817
Molecular FormulaC29H57NO5Sn
Molecular Weight618.49 g/mol
Exact Mass619.33
IUPAC Name[3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCCCC[Sn](/C=C/CCC(OCOCCOC)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC
InChIInChI=1S/C17H30NO5.3C4H9.Sn/c1-5-6-7-16(22-13-21-11-10-20-4)15-12-18(3)9-8-17(15)23-14(2)19;3*1-3-4-2;/h1,5,15-17H,6-13H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyPMZVSJCDXTZXFJ-UHFFFAOYSA-N
XLogP6.60
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.49
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The IUPAC name of [3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate (CID 18674817) is [3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The canonical SMILES for [3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate is CCCC[Sn](/C=C/CCC(OCOCCOC)C1CN(C)CCC1OC(C)=O)(CCCC)CCCC.
What is the InChIKey of [3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The InChIKey is PMZVSJCDXTZXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30NO5.3C4H9.Sn/c1-5-6-7-16(22-13-21-11-10-20-4)15-12-18(3)9-8-17(15)23-14(2)19;3*1-3-4-2;/h1,5,15-17H,6-13H2,2-4H3;3*1,3-4H2,2H3;.
What are the key properties of [3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate?
[3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate has a molecular weight of 618.49 g/mol, XLogP of 6.60, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-1-(2-methoxyethoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 18674817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).