(3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate

C22H26NO5Si+ — CID 90944710

IUPAC(3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate
SMILESC=CC(=O)OC[Si]12OCC[N+](c3ccccc3)(CCO1)CC(c1ccccc1)O2
InChIInChI=1S/C22H26NO5Si/c1-2-22(24)25-18-29-26-15-13-23(14-16-27-29,20-11-7-4-8-12-20)17-21(28-29)19-9-5-3-6-10-19/h2-12,21H,1,13-18H2/q+1
InChIKeyIVQCJJDOTGDUOM-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.02
Rot. Bonds5

About (3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate

(3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate (PubChem CID 90944710) has the molecular formula C22H26NO5Si+ and a molecular weight of 412.54 g/mol. Its IUPAC name is (3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate.

Molecular Properties

Compound Name(3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate
PubChem CID90944710
Molecular FormulaC22H26NO5Si+
Molecular Weight412.54 g/mol
Exact Mass412.16
IUPAC Name(3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate
SMILESC=CC(=O)OC[Si]12OCC[N+](c3ccccc3)(CCO1)CC(c1ccccc1)O2
InChIInChI=1S/C22H26NO5Si/c1-2-22(24)25-18-29-26-15-13-23(14-16-27-29,20-11-7-4-8-12-20)17-21(28-29)19-9-5-3-6-10-19/h2-12,21H,1,13-18H2/q+1
InChIKeyIVQCJJDOTGDUOM-UHFFFAOYSA-N
XLogP3.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-phenyloxetan-2-yl)ethyl prop-2-enoate
CID 141157512
[2-phenyl-3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 154021206
2-(4-phenylcyclohexyl)oxyethyl prop-2-enoate
CID 171717408
[4-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]methyl prop-2-enoate
CID 102392386
oxirane;phenyl prop-2-enoate
CID 87443709
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-phenyloxirane;3-prop-2-enoxyprop-1-ene
CID 87729483
CID 21057491
CID 21057491
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
(5-ethyl-2-phenyl-1,3,2-dioxaborinan-5-yl)methyl prop-2-enoate
CID 153107264
[2-(aminomethyl)phenyl]methyl prop-2-enoate
CID 174585354
oxetan-2-ylmethyl prop-2-enoate
CID 23067256

Frequently Asked Questions

What is the IUPAC name of (3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate?
The IUPAC name of (3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate (CID 90944710) is (3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate.
What is the SMILES notation for (3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate?
The canonical SMILES for (3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate is C=CC(=O)OC[Si]12OCC[N+](c3ccccc3)(CCO1)CC(c1ccccc1)O2.
What is the InChIKey of (3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate?
The InChIKey is IVQCJJDOTGDUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO5Si/c1-2-22(24)25-18-29-26-15-13-23(14-16-27-29,20-11-7-4-8-12-20)17-21(28-29)19-9-5-3-6-10-19/h2-12,21H,1,13-18H2/q+1.
What are the key properties of (3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate?
(3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate has a molecular weight of 412.54 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diphenyl-2,8,9-trioxa-5-azonia-1-silabicyclo[3.3.3]undecan-1-yl)methyl prop-2-enoate is sourced from PubChem (CID 90944710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).