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

C32H39Cl2IN2O4 — CID 10305652

IUPAC[4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1.[I-]
InChIInChI=1S/C32H38Cl2N2O4.HI/c1-36(2,3)26-13-10-24(11-14-26)22-31(37)35-20-8-6-4-5-7-9-21-39-27-15-17-28(18-16-27)40-32(38)29-19-12-25(33)23-30(29)34;/h10-19,23H,4-9,20-22H2,1-3H3;1H
InChIKeyVDNMWGDDZOLUET-UHFFFAOYSA-N
MW713.48 g/mol
LogP4.49
Rot. Bonds15

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

[4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide (PubChem CID 10305652) has the molecular formula C32H39Cl2IN2O4 and a molecular weight of 713.48 g/mol. Its IUPAC name is [4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide
PubChem CID10305652
Molecular FormulaC32H39Cl2IN2O4
Molecular Weight713.48 g/mol
Exact Mass712.13
IUPAC Name[4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1.[I-]
InChIInChI=1S/C32H38Cl2N2O4.HI/c1-36(2,3)26-13-10-24(11-14-26)22-31(37)35-20-8-6-4-5-7-9-21-39-27-15-17-28(18-16-27)40-32(38)29-19-12-25(33)23-30(29)34;/h10-19,23H,4-9,20-22H2,1-3H3;1H
InChIKeyVDNMWGDDZOLUET-UHFFFAOYSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.48
LogP ≤ 54.49
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane
CID 142204932
[4-[2-[8-[4-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium
CID 20762015
[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
[1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 10233973
ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate
CID 142204816
2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide
CID 10369846
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6166956
(4-chlorophenyl) 2-chloro-4-[4-[8-[methyl-bis(trimethylsilyloxy)silyl]octoxy]benzoyl]oxybenzoate
CID 59428901
2-(4-chlorophenyl)-N-[2-(3,5-dimethoxyphenoxy)ethyl]acetamide
CID 113102048
2-(2,4-dichlorophenyl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]acetamide
CID 55662831
2,4-dichloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]benzamide
CID 15137000
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
CID 59989688

Frequently Asked Questions

What is the IUPAC name of [4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The IUPAC name of [4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide (CID 10305652) is [4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide.
What is the SMILES notation for [4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The canonical SMILES for [4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide is C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1.[I-].
What is the InChIKey of [4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide?
The InChIKey is VDNMWGDDZOLUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N2O4.HI/c1-36(2,3)26-13-10-24(11-14-26)22-31(37)35-20-8-6-4-5-7-9-21-39-27-15-17-28(18-16-27)40-32(38)29-19-12-25(33)23-30(29)34;/h10-19,23H,4-9,20-22H2,1-3H3;1H.
What are the key properties of [4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide?
[4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide has a molecular weight of 713.48 g/mol, XLogP of 4.49, 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-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide is sourced from PubChem (CID 10305652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).