[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate

C96H159N5O20 — CID 157222205

IUPAC[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate
SMILESCCCCCCCC[N+](C)(C)Cc1ccc(COC(=O)C(C)(COC)COC(C)=O)cc1.CCCCCC[N+](C)(C)Cc1ccc(COC(=O)C(C)(COC)COC(C)=O)cc1.CCCC[N+](C)(C)Cc1ccc(COC(=O)C(C)(COC)COC(C)=O)cc1.COCC(C)(COC(C)=O)C(=O)OCc1ccc(Cn2cc[n+](C)c2)cc1.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C26H44NO5.C24H40NO5.C22H36NO5.C20H27N2O5.4CH3/c1-7-8-9-10-11-12-17-27(4,5)18-23-13-15-24(16-14-23)19-31-25(29)26(3,20-30-6)21-32-22(2)28;1-7-8-9-10-15-25(4,5)16-21-11-13-22(14-12-21)17-29-23(27)24(3,18-28-6)19-30-20(2)26;1-7-8-13-23(4,5)14-19-9-11-20(12-10-19)15-27-21(25)22(3,16-26-6)17-28-18(2)24;1-16(23)27-14-20(2,13-25-4)19(24)26-12-18-7-5-17(6-8-18)11-22-10-9-21(3)15-22;;;;/h13-16H,7-12,17-21H2,1-6H3;11-14H,7-10,15-19H2,1-6H3;9-12H,7-8,13-17H2,1-6H3;5-10,15H,11-14H2,1-4H3;4*1H3/q4*+1;4*-1
InChIKeyPRGARTHDFMOOIO-UHFFFAOYSA-N
MW1703.34 g/mol
LogP15.73
Rot. Bonds51

About [4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate

[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate (PubChem CID 157222205) has the molecular formula C96H159N5O20 and a molecular weight of 1703.34 g/mol. Its IUPAC name is [4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate.

Molecular Properties

Compound Name[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate
PubChem CID157222205
Molecular FormulaC96H159N5O20
Molecular Weight1703.34 g/mol
Exact Mass1702.16
IUPAC Name[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate
SMILESCCCCCCCC[N+](C)(C)Cc1ccc(COC(=O)C(C)(COC)COC(C)=O)cc1.CCCCCC[N+](C)(C)Cc1ccc(COC(=O)C(C)(COC)COC(C)=O)cc1.CCCC[N+](C)(C)Cc1ccc(COC(=O)C(C)(COC)COC(C)=O)cc1.COCC(C)(COC(C)=O)C(=O)OCc1ccc(Cn2cc[n+](C)c2)cc1.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C26H44NO5.C24H40NO5.C22H36NO5.C20H27N2O5.4CH3/c1-7-8-9-10-11-12-17-27(4,5)18-23-13-15-24(16-14-23)19-31-25(29)26(3,20-30-6)21-32-22(2)28;1-7-8-9-10-15-25(4,5)16-21-11-13-22(14-12-21)17-29-23(27)24(3,18-28-6)19-30-20(2)26;1-7-8-13-23(4,5)14-19-9-11-20(12-10-19)15-27-21(25)22(3,16-26-6)17-28-18(2)24;1-16(23)27-14-20(2,13-25-4)19(24)26-12-18-7-5-17(6-8-18)11-22-10-9-21(3)15-22;;;;/h13-16H,7-12,17-21H2,1-6H3;11-14H,7-10,15-19H2,1-6H3;9-12H,7-8,13-17H2,1-6H3;5-10,15H,11-14H2,1-4H3;4*1H3/q4*+1;4*-1
InChIKeyPRGARTHDFMOOIO-UHFFFAOYSA-N
XLogP15.73
TPSA256.13 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds51
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001703.34
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate with MolForge

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Related Compounds

acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 173275100
[4-[[2-(acetyloxymethyl)-2-methyl-3-[(2R)-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypropan-2-yl]oxycarbonyloxypropanoyl]oxymethyl]phenyl]methyl-trimethylazanium
CID 90327966
4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride
CID 162516178
cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate)
CID 158337623
dodecyl-[2-[[4-[[2-[dodecyl(dimethyl)azaniumyl]acetyl]oxymethyl]phenyl]methoxy]-2-oxoethyl]-dimethylazanium dichloride
CID 175685978
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
CID 161296622
(4-chlorophenyl)methyl-dimethyl-octylazanium
CID 23275563
benzyl-[[4-[[2-(2,2-dimethylbutanoyloxymethyl)-2-methyl-3-(2-methylbutan-2-yloxy)propanoyl]oxymethyl]phenyl]methyl]-dimethylazanium
CID 134477428
(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride
CID 71351781
(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
CID 23275562
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate?
The IUPAC name of [4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate (CID 157222205) is [4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate.
What is the SMILES notation for [4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate?
The canonical SMILES for [4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate is CCCCCCCC[N+](C)(C)Cc1ccc(COC(=O)C(C)(COC)COC(C)=O)cc1.CCCCCC[N+](C)(C)Cc1ccc(COC(=O)C(C)(COC)COC(C)=O)cc1.CCCC[N+](C)(C)Cc1ccc(COC(=O)C(C)(COC)COC(C)=O)cc1.COCC(C)(COC(C)=O)C(=O)OCc1ccc(Cn2cc[n+](C)c2)cc1.[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of [4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate?
The InChIKey is PRGARTHDFMOOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44NO5.C24H40NO5.C22H36NO5.C20H27N2O5.4CH3/c1-7-8-9-10-11-12-17-27(4,5)18-23-13-15-24(16-14-23)19-31-25(29)26(3,20-30-6)21-32-22(2)28;1-7-8-9-10-15-25(4,5)16-21-11-13-22(14-12-21)17-29-23(27)24(3,18-28-6)19-30-20(2)26;1-7-8-13-23(4,5)14-19-9-11-20(12-10-19)15-27-21(25)22(3,16-26-6)17-28-18(2)24;1-16(23)27-14-20(2,13-25-4)19(24)26-12-18-7-5-17(6-8-18)11-22-10-9-21(3)15-22;;;;/h13-16H,7-12,17-21H2,1-6H3;11-14H,7-10,15-19H2,1-6H3;9-12H,7-8,13-17H2,1-6H3;5-10,15H,11-14H2,1-4H3;4*1H3/q4*+1;4*-1.
What are the key properties of [4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate?
[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate has a molecular weight of 1703.34 g/mol, XLogP of 15.73, 51 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-butyl-dimethylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-dimethyl-octylazanium;[4-[[2-(acetyloxymethyl)-3-methoxy-2-methylpropanoyl]oxymethyl]phenyl]methyl-hexyl-dimethylazanium;carbanide;[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate is sourced from PubChem (CID 157222205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).