[4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium

C32H39Cl2N2O4+ — CID 20762015

IUPAC[4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C32H38Cl2N2O4/c1-36(2,3)25-15-13-24(14-16-25)23-30(37)35-21-8-6-4-5-7-9-22-39-26-17-19-27(20-18-26)40-32(38)31-28(33)11-10-12-29(31)34/h10-20H,4-9,21-23H2,1-3H3/p+1
InChIKeyVOHRRZYHTFTSJN-UHFFFAOYSA-O
MW586.58 g/mol
LogP7.49
Rot. Bonds15

About [4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium

[4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium (PubChem CID 20762015) has the molecular formula C32H39Cl2N2O4+ and a molecular weight of 586.58 g/mol. Its IUPAC name is [4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium
PubChem CID20762015
Molecular FormulaC32H39Cl2N2O4+
Molecular Weight586.58 g/mol
Exact Mass585.23
IUPAC Name[4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium
SMILESC[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C32H38Cl2N2O4/c1-36(2,3)25-15-13-24(14-16-25)23-30(37)35-21-8-6-4-5-7-9-22-39-26-17-19-27(20-18-26)40-32(38)31-28(33)11-10-12-29(31)34/h10-20H,4-9,21-23H2,1-3H3/p+1
InChIKeyVOHRRZYHTFTSJN-UHFFFAOYSA-O
XLogP7.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;[4-[2-[8-[4-[(3-chlorophenyl)methoxy]phenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;[4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;methane;triiodide
CID 160808034
[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane
CID 142204932
[4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 10305652
[1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 10233973
trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium
CID 18345332
2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide
CID 10369846
2-(4-bromophenyl)-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 42572295
[1-[8-[4-(2-fluorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium;methane;iodide
CID 158726567
2-(4-acetamidophenyl)-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 42572371
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
CID 59989688
(4-hexoxyphenyl) 2-chlorobenzoate
CID 4230058
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453

Frequently Asked Questions

What is the IUPAC name of [4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium (CID 20762015) is [4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium is C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3c(Cl)cccc3Cl)cc2)cc1.
What is the InChIKey of [4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium?
The InChIKey is VOHRRZYHTFTSJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38Cl2N2O4/c1-36(2,3)25-15-13-24(14-16-25)23-30(37)35-21-8-6-4-5-7-9-22-39-26-17-19-27(20-18-26)40-32(38)31-28(33)11-10-12-29(31)34/h10-20H,4-9,21-23H2,1-3H3/p+1.
What are the key properties of [4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium?
[4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium has a molecular weight of 586.58 g/mol, XLogP of 7.49, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium is sourced from PubChem (CID 20762015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).