[1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide

C24H32INO4 — CID 14592500

IUPAC[1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide
SMILESC[N+]1(CC(COCc2ccccc2)OC(=O)CCc2ccccc2)CCOCC1.[I-]
InChIInChI=1S/C24H32NO4.HI/c1-25(14-16-27-17-15-25)18-23(20-28-19-22-10-6-3-7-11-22)29-24(26)13-12-21-8-4-2-5-9-21;/h2-11,23H,12-20H2,1H3;1H/q+1;/p-1
InChIKeyUTUATCBQDYAVBR-UHFFFAOYSA-M
MW525.43 g/mol
LogP0.23
Rot. Bonds10

About [1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide

[1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide (PubChem CID 14592500) has the molecular formula C24H32INO4 and a molecular weight of 525.43 g/mol. Its IUPAC name is [1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide.

Molecular Properties

Compound Name[1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide
PubChem CID14592500
Molecular FormulaC24H32INO4
Molecular Weight525.43 g/mol
Exact Mass525.14
IUPAC Name[1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide
SMILESC[N+]1(CC(COCc2ccccc2)OC(=O)CCc2ccccc2)CCOCC1.[I-]
InChIInChI=1S/C24H32NO4.HI/c1-25(14-16-27-17-15-25)18-23(20-28-19-22-10-6-3-7-11-22)29-24(26)13-12-21-8-4-2-5-9-21;/h2-11,23H,12-20H2,1H3;1H/q+1;/p-1
InChIKeyUTUATCBQDYAVBR-UHFFFAOYSA-M
XLogP0.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
[1-(fluoroamino)-3-methoxypropan-2-yl] 3-phenylpropanoate
CID 153453950
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
(1-morpholin-4-yl-3-phenylmethoxypropan-2-yl) benzoate
CID 14592484
tetradecan-4-yl 3-phenylpropanoate
CID 591386
methyl (2R)-2-morpholin-4-yl-3-phenylmethoxypropanoate
CID 140841569
dichloromethyl 3-phenylpropanoate
CID 174396202
1-(4-methylmorpholin-4-ium-4-yl)-3-phenoxypropan-2-ol
CID 23937938
[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate
CID 16751051
[methyl-(3-morpholin-4-yl-3-oxopropyl)carbamoyl] 3-phenylpropaneperoxoate
CID 57083909
butan-2-yl 3-phenylpropanoate
CID 562005

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide?
The IUPAC name of [1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide (CID 14592500) is [1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide.
What is the SMILES notation for [1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide?
The canonical SMILES for [1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide is C[N+]1(CC(COCc2ccccc2)OC(=O)CCc2ccccc2)CCOCC1.[I-].
What is the InChIKey of [1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide?
The InChIKey is UTUATCBQDYAVBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32NO4.HI/c1-25(14-16-27-17-15-25)18-23(20-28-19-22-10-6-3-7-11-22)29-24(26)13-12-21-8-4-2-5-9-21;/h2-11,23H,12-20H2,1H3;1H/q+1;/p-1.
What are the key properties of [1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide?
[1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide has a molecular weight of 525.43 g/mol, XLogP of 0.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-yl] 3-phenylpropanoate iodide is sourced from PubChem (CID 14592500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).