bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide

C118H207Br4NO52-2 — CID 161193167

IUPACbis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide
SMILESC.CC(=O)OCC(C)(CO)C(=O)OCCCBr.CC(=O)OCC(C)(CO)C(=O)OCCCBr.CCCCOC(=O)C(C)(CO)COC(C)=O.CCCCOC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CN(C)C.COCC(C)(COC)C(=O)OCc1ccccc1.COCC(C)(COC)C(=O)OCc1ccccc1.[Br-].[Br-]
InChIInChI=1S/2C14H20O4.4C11H20O6.2C11H20O5.2C10H17BrO5.C3H9N.CH4.2BrH/c2*1-14(10-16-2,11-17-3)13(15)18-9-12-7-5-4-6-8-12;4*1-5-15-9(3)17-10(14)11(4,6-12)7-16-8(2)13;2*1-4-5-6-15-10(14)11(3,7-12)8-16-9(2)13;2*1-8(13)16-7-10(2,6-12)9(14)15-5-3-4-11;1-4(2)3;;;/h2*4-8H,9-11H2,1-3H3;4*9,12H,5-7H2,1-4H3;2*12H,4-8H2,1-3H3;2*12H,3-7H2,1-2H3;1-3H3;1H4;2*1H/p-2
InChIKeyDQORRFCEDNNJKY-UHFFFAOYSA-L
MW2791.52 g/mol
LogP4.31
Rot. Bonds70

About bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide

bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide (PubChem CID 161193167) has the molecular formula C118H207Br4NO52-2 and a molecular weight of 2791.52 g/mol. Its IUPAC name is bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide.

Molecular Properties

Compound Namebis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide
PubChem CID161193167
Molecular FormulaC118H207Br4NO52-2
Molecular Weight2791.52 g/mol
Exact Mass2786.03
IUPAC Namebis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide
SMILESC.CC(=O)OCC(C)(CO)C(=O)OCCCBr.CC(=O)OCC(C)(CO)C(=O)OCCCBr.CCCCOC(=O)C(C)(CO)COC(C)=O.CCCCOC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CN(C)C.COCC(C)(COC)C(=O)OCc1ccccc1.COCC(C)(COC)C(=O)OCc1ccccc1.[Br-].[Br-]
InChIInChI=1S/2C14H20O4.4C11H20O6.2C11H20O5.2C10H17BrO5.C3H9N.CH4.2BrH/c2*1-14(10-16-2,11-17-3)13(15)18-9-12-7-5-4-6-8-12;4*1-5-15-9(3)17-10(14)11(4,6-12)7-16-8(2)13;2*1-4-5-6-15-10(14)11(3,7-12)8-16-9(2)13;2*1-8(13)16-7-10(2,6-12)9(14)15-5-3-4-11;1-4(2)3;;;/h2*4-8H,9-11H2,1-3H3;4*9,12H,5-7H2,1-4H3;2*12H,4-8H2,1-3H3;2*12H,3-7H2,1-2H3;1-3H3;1H4;2*1H/p-2
InChIKeyDQORRFCEDNNJKY-UHFFFAOYSA-L
XLogP4.31
TPSA712.32 Ų
H-Bond Donors8
H-Bond Acceptors53
Rotatable Bonds70
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002791.52
LogP ≤ 54.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide with MolForge

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Related Compounds

benzyl acetate;butyl acetate
CID 158391193
3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide
CID 157419579
3-bromopropyl 2-(acetyloxymethyl)-3-[1-[1-[2-(butylcarbamoyloxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonyloxy-2-methylpropanoate;3-bromopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;1-bromo-1-tritiopentan-2-one;N,N,N',N'-tetramethylbutane-1,4-diamine
CID 161163783
3-chloropropyl 2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-(3-chloropropoxy)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoate;3-chloropropyl 2-[[2-[[3-(3-chloropropoxy)-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;ethane;sulfane
CID 161298844
benzyl butanoate;butyl acetate;ethyl acetate;2-ethyl-2-methylbutanoic acid
CID 175760727
(4-fluorophenyl)methyl 2-(hydroxymethyl)-2-methyl-3-pentanoyloxypropanoate
CID 122222006
(3-methylphenyl)methyl 2-(hydroxymethyl)-2-methyl-3-phenylmethoxycarbonyloxypropanoate
CID 59608843
benzyl 2-[[3-ethoxy-2-methyl-3-oxo-2-[2-(3-oxopropoxy)ethoxycarbonyloxymethyl]propoxy]carbonyloxymethyl]-3-hydroxy-2-methylpropanoate
CID 58312474
benzyl acetate;dodecane
CID 138609592
3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
CID 88981439
benzoic acid;butyl acetate
CID 67420594
[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate
CID 102156455

Frequently Asked Questions

What is the IUPAC name of bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide?
The IUPAC name of bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide (CID 161193167) is bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide.
What is the SMILES notation for bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide?
The canonical SMILES for bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide is C.CC(=O)OCC(C)(CO)C(=O)OCCCBr.CC(=O)OCC(C)(CO)C(=O)OCCCBr.CCCCOC(=O)C(C)(CO)COC(C)=O.CCCCOC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CCOC(C)OC(=O)C(C)(CO)COC(C)=O.CN(C)C.COCC(C)(COC)C(=O)OCc1ccccc1.COCC(C)(COC)C(=O)OCc1ccccc1.[Br-].[Br-].
What is the InChIKey of bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide?
The InChIKey is DQORRFCEDNNJKY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H20O4.4C11H20O6.2C11H20O5.2C10H17BrO5.C3H9N.CH4.2BrH/c2*1-14(10-16-2,11-17-3)13(15)18-9-12-7-5-4-6-8-12;4*1-5-15-9(3)17-10(14)11(4,6-12)7-16-8(2)13;2*1-4-5-6-15-10(14)11(3,7-12)8-16-9(2)13;2*1-8(13)16-7-10(2,6-12)9(14)15-5-3-4-11;1-4(2)3;;;/h2*4-8H,9-11H2,1-3H3;4*9,12H,5-7H2,1-4H3;2*12H,4-8H2,1-3H3;2*12H,3-7H2,1-2H3;1-3H3;1H4;2*1H/p-2.
What are the key properties of bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide?
bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide has a molecular weight of 2791.52 g/mol, XLogP of 4.31, 70 rotatable bonds, 8 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl 3-methoxy-2-(methoxymethyl)-2-methylpropanoate);bis(3-bromopropyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);bis(butyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);N,N-dimethylmethanamine;tetrakis(1-ethoxyethyl 2-(acetyloxymethyl)-3-hydroxy-2-methylpropanoate);methane;dibromide is sourced from PubChem (CID 161193167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).