trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium

C33H41N2O7+ — CID 10212219

IUPACtrimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium
SMILESC[N+](C)(C)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H41N2O7/c1-35(2,3)31(25-26-13-9-8-10-14-26)33(37)41-24-12-7-5-4-6-11-23-40-29-19-21-30(22-20-29)42-32(36)27-15-17-28(18-16-27)34(38)39/h8-10,13-22,31H,4-7,11-12,23-25H2,1-3H3/q+1
InChIKeyXFRDRUFVCVWHMM-UHFFFAOYSA-N
MW577.70 g/mol
LogP6.39
Rot. Bonds17

About trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium

trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium (PubChem CID 10212219) has the molecular formula C33H41N2O7+ and a molecular weight of 577.70 g/mol. Its IUPAC name is trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium
PubChem CID10212219
Molecular FormulaC33H41N2O7+
Molecular Weight577.70 g/mol
Exact Mass577.29
IUPAC Nametrimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium
SMILESC[N+](C)(C)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H41N2O7/c1-35(2,3)31(25-26-13-9-8-10-14-26)33(37)41-24-12-7-5-4-6-11-23-40-29-19-21-30(22-20-29)42-32(36)27-15-17-28(18-16-27)34(38)39/h8-10,13-22,31H,4-7,11-12,23-25H2,1-3H3/q+1
InChIKeyXFRDRUFVCVWHMM-UHFFFAOYSA-N
XLogP6.39
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[8-[4-[4-(dimethylamino)benzoyl]oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium
CID 10233778
[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
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate
CID 17137975
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012126
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium?
The IUPAC name of trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium (CID 10212219) is trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium.
What is the SMILES notation for trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium?
The canonical SMILES for trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium is C[N+](C)(C)C(Cc1ccccc1)C(=O)OCCCCCCCCOc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium?
The InChIKey is XFRDRUFVCVWHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N2O7/c1-35(2,3)31(25-26-13-9-8-10-14-26)33(37)41-24-12-7-5-4-6-11-23-40-29-19-21-30(22-20-29)42-32(36)27-15-17-28(18-16-27)34(38)39/h8-10,13-22,31H,4-7,11-12,23-25H2,1-3H3/q+1.
What are the key properties of trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium?
trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium has a molecular weight of 577.70 g/mol, XLogP of 6.39, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-[8-[4-(4-nitrobenzoyl)oxyphenoxy]octoxy]-1-oxo-3-phenylpropan-2-yl]azanium is sourced from PubChem (CID 10212219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).