[1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium

C35H47N2O5+ — CID 10233778

IUPAC[1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
SMILESCN(C)c1ccc(C(=O)Oc2ccc(OCCCCCCCCOC(=O)C(Cc3ccccc3)[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C35H47N2O5/c1-36(2)30-19-17-29(18-20-30)34(38)42-32-23-21-31(22-24-32)40-25-13-8-6-7-9-14-26-41-35(39)33(37(3,4)5)27-28-15-11-10-12-16-28/h10-12,15-24,33H,6-9,13-14,25-27H2,1-5H3/q+1
InChIKeyXYWJLZKWXYAJPF-UHFFFAOYSA-N
MW575.77 g/mol
LogP6.55
Rot. Bonds17

About [1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium

[1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium (PubChem CID 10233778) has the molecular formula C35H47N2O5+ and a molecular weight of 575.77 g/mol. Its IUPAC name is [1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
PubChem CID10233778
Molecular FormulaC35H47N2O5+
Molecular Weight575.77 g/mol
Exact Mass575.35
IUPAC Name[1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
SMILESCN(C)c1ccc(C(=O)Oc2ccc(OCCCCCCCCOC(=O)C(Cc3ccccc3)[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C35H47N2O5/c1-36(2)30-19-17-29(18-20-30)34(38)42-32-23-21-31(22-24-32)40-25-13-8-6-7-9-14-26-41-35(39)33(37(3,4)5)27-28-15-11-10-12-16-28/h10-12,15-24,33H,6-9,13-14,25-27H2,1-5H3/q+1
InChIKeyXYWJLZKWXYAJPF-UHFFFAOYSA-N
XLogP6.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.77
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium
CID 10212219
[3-(4-hydroxyphenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octoxy]propan-2-yl]-trimethylazanium iodide
CID 85105364
[1-[8-[4-[(2-chlorophenyl)methoxy]phenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
CID 10190095
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate
CID 11496808
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
CID 15468088
[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate
CID 17138048
trimethyl-[1-oxo-1-[8-[(4-oxo-2-phenyl-2,3-dihydrochromen-6-yl)oxy]octoxy]-3-phenylpropan-2-yl]azanium
CID 10212055
[1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide
CID 158726567
(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
CID 71383537
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of [1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium?
The IUPAC name of [1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium (CID 10233778) is [1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium.
What is the SMILES notation for [1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium?
The canonical SMILES for [1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium is CN(C)c1ccc(C(=O)Oc2ccc(OCCCCCCCCOC(=O)C(Cc3ccccc3)[N+](C)(C)C)cc2)cc1.
What is the InChIKey of [1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium?
The InChIKey is XYWJLZKWXYAJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N2O5/c1-36(2)30-19-17-29(18-20-30)34(38)42-32-23-21-31(22-24-32)40-25-13-8-6-7-9-14-26-41-35(39)33(37(3,4)5)27-28-15-11-10-12-16-28/h10-12,15-24,33H,6-9,13-14,25-27H2,1-5H3/q+1.
What are the key properties of [1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium?
[1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium has a molecular weight of 575.77 g/mol, XLogP of 6.55, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium is sourced from PubChem (CID 10233778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).