[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide

C33H44INO5 — CID 85105364

IUPAC[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
SMILESC[N+](C)(C)C(Cc1ccc(O)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1.[I-]
InChIInChI=1S/C33H43NO5.HI/c1-34(2,3)32(25-27-15-17-29(35)18-16-27)33(36)38-24-12-7-5-4-6-11-23-37-30-19-21-31(22-20-30)39-26-28-13-9-8-10-14-28;/h8-10,13-22,32H,4-7,11-12,23-26H2,1-3H3;1H
InChIKeyNOXMGLBURYBJQN-UHFFFAOYSA-N
MW661.62 g/mol
LogP3.56
Rot. Bonds17

About [3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide

[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide (PubChem CID 85105364) has the molecular formula C33H44INO5 and a molecular weight of 661.62 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
PubChem CID85105364
Molecular FormulaC33H44INO5
Molecular Weight661.62 g/mol
Exact Mass661.23
IUPAC Name[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
SMILESC[N+](C)(C)C(Cc1ccc(O)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1.[I-]
InChIInChI=1S/C33H43NO5.HI/c1-34(2,3)32(25-27-15-17-29(35)18-16-27)33(36)38-24-12-7-5-4-6-11-23-37-30-19-21-31(22-20-30)39-26-28-13-9-8-10-14-28;/h8-10,13-22,32H,4-7,11-12,23-26H2,1-3H3;1H
InChIKeyNOXMGLBURYBJQN-UHFFFAOYSA-N
XLogP3.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
[1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
CID 10190095
trimethyl-[1-oxo-3-phenyl-1-[8-(4-phenylmethoxyphenoxy)octa-3,6-diynoxy]propan-2-yl]azanium iodide
CID 10282878
trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
CID 10210200
[1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
CID 10233778
trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium
CID 10212219
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
CID 59989688
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
[1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium
CID 140799601
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
8-(4-phenylmethoxyphenoxy)octyl 2-[4-chlorobutyl(methyl)amino]-3-phenylpropanoate;hydrochloride
CID 10121778
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide?
The IUPAC name of [3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide (CID 85105364) is [3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide.
What is the SMILES notation for [3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide?
The canonical SMILES for [3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide is C[N+](C)(C)C(Cc1ccc(O)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1.[I-].
What is the InChIKey of [3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide?
The InChIKey is NOXMGLBURYBJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO5.HI/c1-34(2,3)32(25-27-15-17-29(35)18-16-27)33(36)38-24-12-7-5-4-6-11-23-37-30-19-21-31(22-20-30)39-26-28-13-9-8-10-14-28;/h8-10,13-22,32H,4-7,11-12,23-26H2,1-3H3;1H.
What are the key properties of [3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide?
[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide has a molecular weight of 661.62 g/mol, XLogP of 3.56, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide is sourced from PubChem (CID 85105364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).