[3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate

C22H38N2O5 — CID 173124357

IUPAC[3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate
SMILESCC=CC(=O)OCC(C)(C)CN1C[N+]([O-])(CC(C)(C)COC(=O)C=CC)CC1C
InChIInChI=1S/C22H38N2O5/c1-8-10-19(25)28-15-21(4,5)13-23-17-24(27,12-18(23)3)14-22(6,7)16-29-20(26)11-9-2/h8-11,18H,12-17H2,1-7H3
InChIKeyRIENQLAUUFTXFK-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.25
Rot. Bonds10

About [3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate

[3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate (PubChem CID 173124357) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is [3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate.

Molecular Properties

Compound Name[3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate
PubChem CID173124357
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name[3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate
SMILESCC=CC(=O)OCC(C)(C)CN1C[N+]([O-])(CC(C)(C)COC(=O)C=CC)CC1C
InChIInChI=1S/C22H38N2O5/c1-8-10-19(25)28-15-21(4,5)13-23-17-24(27,12-18(23)3)14-22(6,7)16-29-20(26)11-9-2/h8-11,18H,12-17H2,1-7H3
InChIKeyRIENQLAUUFTXFK-UHFFFAOYSA-N
XLogP3.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate?
The IUPAC name of [3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate (CID 173124357) is [3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate.
What is the SMILES notation for [3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate?
The canonical SMILES for [3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate is CC=CC(=O)OCC(C)(C)CN1C[N+]([O-])(CC(C)(C)COC(=O)C=CC)CC1C.
What is the InChIKey of [3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate?
The InChIKey is RIENQLAUUFTXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-8-10-19(25)28-15-21(4,5)13-23-17-24(27,12-18(23)3)14-22(6,7)16-29-20(26)11-9-2/h8-11,18H,12-17H2,1-7H3.
What are the key properties of [3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate?
[3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate has a molecular weight of 410.56 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate is sourced from PubChem (CID 173124357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).