[3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide

C25H29BrN2O2 — CID 45281162

IUPAC[3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide
SMILESC[N+](C)(C)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.[Br-]
InChIInChI=1S/C25H29N2O2.BrH/c1-27(2,3)15-14-24(28)26-18-22(16-20-10-6-4-7-11-20)25(29)23(19-26)17-21-12-8-5-9-13-21;/h4-13,16-17H,14-15,18-19H2,1-3H3;1H/q+1;/p-1/b22-16-,23-17-;
InChIKeyAUUOGAVSBZTROQ-BMMBZNAFSA-M
MW469.42 g/mol
LogP0.67
Rot. Bonds5

About [3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide

[3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide (PubChem CID 45281162) has the molecular formula C25H29BrN2O2 and a molecular weight of 469.42 g/mol. Its IUPAC name is [3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide
PubChem CID45281162
Molecular FormulaC25H29BrN2O2
Molecular Weight469.42 g/mol
Exact Mass468.14
IUPAC Name[3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide
SMILESC[N+](C)(C)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.[Br-]
InChIInChI=1S/C25H29N2O2.BrH/c1-27(2,3)15-14-24(28)26-18-22(16-20-10-6-4-7-11-20)25(29)23(19-26)17-21-12-8-5-9-13-21;/h4-13,16-17H,14-15,18-19H2,1-3H3;1H/q+1;/p-1/b22-16-,23-17-;
InChIKeyAUUOGAVSBZTROQ-BMMBZNAFSA-M
XLogP0.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'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-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide?
The IUPAC name of [3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide (CID 45281162) is [3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide.
What is the SMILES notation for [3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide?
The canonical SMILES for [3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide is C[N+](C)(C)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.[Br-].
What is the InChIKey of [3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide?
The InChIKey is AUUOGAVSBZTROQ-BMMBZNAFSA-M. The full InChI is InChI=1S/C25H29N2O2.BrH/c1-27(2,3)15-14-24(28)26-18-22(16-20-10-6-4-7-11-20)25(29)23(19-26)17-21-12-8-5-9-13-21;/h4-13,16-17H,14-15,18-19H2,1-3H3;1H/q+1;/p-1/b22-16-,23-17-;.
What are the key properties of [3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide?
[3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide has a molecular weight of 469.42 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide is sourced from PubChem (CID 45281162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).