[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

C98H129Cl4I3N6O11 — CID 160808034

IUPAC[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
SMILESC.C.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3c(Cl)cccc3Cl)cc2)cc1.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OCc3cccc(Cl)c3)cc2)cc1.[I-].[I-].[I-]
InChIInChI=1S/C32H38Cl2N2O4.C32H39ClN2O4.C32H41ClN2O3.2CH4.3HI/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;1-35(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;1-35(2,3)29-15-13-26(14-16-29)24-32(36)34-21-8-6-4-5-7-9-22-37-30-17-19-31(20-18-30)38-25-27-11-10-12-28(33)23-27;;;;;/h10-20H,4-9,21-23H2,1-3H3;10-20,24H,4-9,21-23H2,1-3H3;10-20,23H,4-9,21-22,24-25H2,1-3H3;2*1H4;3*1H
InChIKeyXLDHTIWYVSRKMO-UHFFFAOYSA-N
MW2089.66 g/mol
LogP13.80
Rot. Bonds46

About [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

[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 (PubChem CID 160808034) has the molecular formula C98H129Cl4I3N6O11 and a molecular weight of 2089.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160808034
Molecular FormulaC98H129Cl4I3N6O11
Molecular Weight2089.66 g/mol
Exact Mass2086.56
IUPAC Name[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
SMILESC.C.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3c(Cl)cccc3Cl)cc2)cc1.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OCc3cccc(Cl)c3)cc2)cc1.[I-].[I-].[I-]
InChIInChI=1S/C32H38Cl2N2O4.C32H39ClN2O4.C32H41ClN2O3.2CH4.3HI/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;1-35(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;1-35(2,3)29-15-13-26(14-16-29)24-32(36)34-21-8-6-4-5-7-9-22-37-30-17-19-31(20-18-30)38-25-27-11-10-12-28(33)23-27;;;;;/h10-20H,4-9,21-23H2,1-3H3;10-20,24H,4-9,21-23H2,1-3H3;10-20,23H,4-9,21-22,24-25H2,1-3H3;2*1H4;3*1H
InChIKeyXLDHTIWYVSRKMO-UHFFFAOYSA-N
XLogP13.80
TPSA176.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002089.66
LogP ≤ 513.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze [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 with MolForge

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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-(2,4-dichlorobenzoyl)oxyphenoxy]octylamino]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 10305652
[(2S)-3-(3-chlorophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-trimethylazanium
CID 59989688
[1-[8-[4-(2,3-dichlorobenzoyl)oxyphenoxy]octylamino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 10233973
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
N-(3-aminopropyl)-2-[3-[(3-chlorophenyl)methoxy]phenyl]acetamide
CID 119405733
[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 3,4-dichlorobenzoate iodide
CID 10189840
[4-[[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3592556
2-[3-[(3-chlorophenyl)methoxy]phenyl]-N-[2-(ethylamino)ethyl]acetamide
CID 119505661
[4-[(2S)-2-[[4-[[2-(3-chlorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
CID 58546102
ethane;[4-[8-[(1-methylpyridin-1-ium-3-carbonyl)amino]octoxy]phenyl] 2,5-dichlorobenzoate
CID 142204816

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C.C.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3c(Cl)cccc3Cl)cc2)cc1.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1.C[N+](C)(C)c1ccc(CC(=O)NCCCCCCCCOc2ccc(OCc3cccc(Cl)c3)cc2)cc1.[I-].[I-].[I-].
What is the InChIKey of [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?
The InChIKey is XLDHTIWYVSRKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N2O4.C32H39ClN2O4.C32H41ClN2O3.2CH4.3HI/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;1-35(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;1-35(2,3)29-15-13-26(14-16-29)24-32(36)34-21-8-6-4-5-7-9-22-37-30-17-19-31(20-18-30)38-25-27-11-10-12-28(33)23-27;;;;;/h10-20H,4-9,21-23H2,1-3H3;10-20,24H,4-9,21-23H2,1-3H3;10-20,23H,4-9,21-22,24-25H2,1-3H3;2*1H4;3*1H.
What are the key properties of [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?
[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 has a molecular weight of 2089.66 g/mol, XLogP of 13.80, 46 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160808034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).