benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium

C43H52NO6+ — CID 101241508

IUPACbenzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium
SMILESC=CCO[C@@H](COc1ccccc1)C[N+](Cc1ccccc1)(C[C@H](COc1ccccc1)OCC=C)C[C@H](COc1ccccc1)OCC=C
InChIInChI=1S/C43H52NO6/c1-4-27-45-41(34-48-38-21-13-8-14-22-38)31-44(30-37-19-11-7-12-20-37,32-42(46-28-5-2)35-49-39-23-15-9-16-24-39)33-43(47-29-6-3)36-50-40-25-17-10-18-26-40/h4-26,41-43H,1-3,27-36H2/q+1/t41-,42-,43-/m1/s1
InChIKeyBMJJSMWXKOULTG-QPHPTHAZSA-N
MW678.89 g/mol
LogP7.95
Rot. Bonds26

About benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium

benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium (PubChem CID 101241508) has the molecular formula C43H52NO6+ and a molecular weight of 678.89 g/mol. Its IUPAC name is benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium.

Molecular Properties

Compound Namebenzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium
PubChem CID101241508
Molecular FormulaC43H52NO6+
Molecular Weight678.89 g/mol
Exact Mass678.38
IUPAC Namebenzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium
SMILESC=CCO[C@@H](COc1ccccc1)C[N+](Cc1ccccc1)(C[C@H](COc1ccccc1)OCC=C)C[C@H](COc1ccccc1)OCC=C
InChIInChI=1S/C43H52NO6/c1-4-27-45-41(34-48-38-21-13-8-14-22-38)31-44(30-37-19-11-7-12-20-37,32-42(46-28-5-2)35-49-39-23-15-9-16-24-39)33-43(47-29-6-3)36-50-40-25-17-10-18-26-40/h4-26,41-43H,1-3,27-36H2/q+1/t41-,42-,43-/m1/s1
InChIKeyBMJJSMWXKOULTG-QPHPTHAZSA-N
XLogP7.95
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.89
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl(prop-2-enyl)azanium
CID 22283727
CID 174846151
CID 174846151
1-methyl-4-(2-phenylmethoxypent-4-enoxy)benzene
CID 21317630
1-fluoro-4-[(2S)-2-phenylmethoxypent-4-enoxy]benzene
CID 129387965
1-[1-[3-[2-(2-hydroxy-3-prop-2-enoxypropoxy)-3-phenoxypropoxy]phenoxy]-3-phenoxypropan-2-yl]oxy-3-prop-2-enoxypropan-2-ol
CID 164786169
benzyl-ethyl-bis[(4-methyl-1-phenoxypentan-2-yl)oxy]azanium
CID 88810450
(2S)-1-phenoxybut-3-en-2-ol
CID 137281228
benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium
CID 91670455
methyl (1-phenoxy-3-prop-2-enoxypropan-2-yl)oxymethyl sulfate
CID 23569655
2-(phenoxymethyl)pent-4-en-1-ol
CID 15525340
CID 58827406
CID 58827406
2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propan-1-ol
CID 171850384

Frequently Asked Questions

What is the IUPAC name of benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium?
The IUPAC name of benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium (CID 101241508) is benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium.
What is the SMILES notation for benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium?
The canonical SMILES for benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium is C=CCO[C@@H](COc1ccccc1)C[N+](Cc1ccccc1)(C[C@H](COc1ccccc1)OCC=C)C[C@H](COc1ccccc1)OCC=C.
What is the InChIKey of benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium?
The InChIKey is BMJJSMWXKOULTG-QPHPTHAZSA-N. The full InChI is InChI=1S/C43H52NO6/c1-4-27-45-41(34-48-38-21-13-8-14-22-38)31-44(30-37-19-11-7-12-20-37,32-42(46-28-5-2)35-49-39-23-15-9-16-24-39)33-43(47-29-6-3)36-50-40-25-17-10-18-26-40/h4-26,41-43H,1-3,27-36H2/q+1/t41-,42-,43-/m1/s1.
What are the key properties of benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium?
benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium has a molecular weight of 678.89 g/mol, XLogP of 7.95, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-tris[(2R)-3-phenoxy-2-prop-2-enoxypropyl]azanium is sourced from PubChem (CID 101241508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).