[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane

C36H52ClN2O4+ — CID 142204932

IUPAC[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane
SMILESCC.CC.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C32H39ClN2O4.2C2H6/c1-35(2,3)28-15-13-25(14-16-28)23-31(36)34-21-8-6-4-5-7-9-22-38-29-17-19-30(20-18-29)39-32(37)26-11-10-12-27(33)24-26;2*1-2/h10-20,24H,4-9,21-23H2,1-3H3;2*1-2H3/p+1
InChIKeyBCTRSBUCKNERED-UHFFFAOYSA-O
MW612.28 g/mol
LogP8.89
Rot. Bonds15

About [4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane

[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane (PubChem CID 142204932) has the molecular formula C36H52ClN2O4+ and a molecular weight of 612.28 g/mol. Its IUPAC name is [4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane.

Molecular Properties

Compound Name[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane
PubChem CID142204932
Molecular FormulaC36H52ClN2O4+
Molecular Weight612.28 g/mol
Exact Mass611.36
IUPAC Name[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane
SMILESCC.CC.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C32H39ClN2O4.2C2H6/c1-35(2,3)28-15-13-25(14-16-28)23-31(36)34-21-8-6-4-5-7-9-22-38-29-17-19-30(20-18-29)39-32(37)26-11-10-12-27(33)24-26;2*1-2/h10-20,24H,4-9,21-23H2,1-3H3;2*1-2H3/p+1
InChIKeyBCTRSBUCKNERED-UHFFFAOYSA-O
XLogP8.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.28
LogP ≤ 58.89
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'}

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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-(2,6-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium
CID 20762015
[4-[2-[8-[4-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 10305652
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate
CID 142204816
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide
CID 10189840
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
CID 17151501
3-chloro-N-[2-[2-(4-methoxyphenoxy)ethylamino]-2-oxoethyl]benzamide
CID 24637931
N-[3-[4-(4-chlorophenoxy)butylamino]-3-oxopropyl]-3-methylbenzamide
CID 18209020
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
CID 59989688
2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide
CID 10369846

Frequently Asked Questions

What is the IUPAC name of [4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane?
The IUPAC name of [4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane (CID 142204932) is [4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane.
What is the SMILES notation for [4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane?
The canonical SMILES for [4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane is CC.CC.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of [4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane?
The InChIKey is BCTRSBUCKNERED-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39ClN2O4.2C2H6/c1-35(2,3)28-15-13-25(14-16-28)23-31(36)34-21-8-6-4-5-7-9-22-38-29-17-19-30(20-18-29)39-32(37)26-11-10-12-27(33)24-26;2*1-2/h10-20,24H,4-9,21-23H2,1-3H3;2*1-2H3/p+1.
What are the key properties of [4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane?
[4-[2-[8-[4-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane has a molecular weight of 612.28 g/mol, XLogP of 8.89, 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-(3-chlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium;ethane is sourced from PubChem (CID 142204932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).