sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate

C40H94BrN2NaO8Si6 — CID 159689497

IUPACsodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate
SMILESCC(C)(C)[Si](C)(C)O[Si](C)(CCC[N+](C)(C)CC(=O)[O-])O[Si](C)(C)C(C)(C)C.CN(C)CCC[Si](C)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.O=C([O-])CBr.[Na+]
InChIInChI=1S/C20H47NO4Si3.C18H45NO2Si3.C2H3BrO2.Na/c1-19(2,3)26(9,10)24-28(13,25-27(11,12)20(4,5)6)16-14-15-21(7,8)17-18(22)23;1-17(2,3)22(9,10)20-24(13,16-14-15-19(7)8)21-23(11,12)18(4,5)6;3-1-2(4)5;/h14-17H2,1-13H3;14-16H2,1-13H3;1H2,(H,4,5);/q;;;+1/p-1
InChIKeyMWFOEXSOSSUETQ-UHFFFAOYSA-M
MW1002.61 g/mol
LogP6.51
Rot. Bonds19

About sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate

sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate (PubChem CID 159689497) has the molecular formula C40H94BrN2NaO8Si6 and a molecular weight of 1002.61 g/mol. Its IUPAC name is sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate.

Molecular Properties

Compound Namesodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate
PubChem CID159689497
Molecular FormulaC40H94BrN2NaO8Si6
Molecular Weight1002.61 g/mol
Exact Mass1000.47
IUPAC Namesodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate
SMILESCC(C)(C)[Si](C)(C)O[Si](C)(CCC[N+](C)(C)CC(=O)[O-])O[Si](C)(C)C(C)(C)C.CN(C)CCC[Si](C)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.O=C([O-])CBr.[Na+]
InChIInChI=1S/C20H47NO4Si3.C18H45NO2Si3.C2H3BrO2.Na/c1-19(2,3)26(9,10)24-28(13,25-27(11,12)20(4,5)6)16-14-15-21(7,8)17-18(22)23;1-17(2,3)22(9,10)20-24(13,16-14-15-19(7)8)21-23(11,12)18(4,5)6;3-1-2(4)5;/h14-17H2,1-13H3;14-16H2,1-13H3;1H2,(H,4,5);/q;;;+1/p-1
InChIKeyMWFOEXSOSSUETQ-UHFFFAOYSA-M
XLogP6.51
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.61
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-(2-methoxyethyl)-dimethylazanium;1-[2-(2-chloroethoxy)ethoxy]-2-methoxyethane;methane
CID 161449779
2-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]acetate;difluoromethane;1-fluoro-N,N-dimethylmethanamine
CID 158647823
3-[[3-(dimethylamino)propyl-hydroxy-methylsilyl]oxy-hydroxy-methylsilyl]-N,N-dimethylpropan-1-amine
CID 89027214
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
3-[[3-(dimethylamino)propyl-[3-(dimethylamino)propyl-[3-(dimethylamino)propyl-[3-(dimethylamino)propyl-ethoxy-methylsilyl]oxy-methylsilyl]oxy-methylsilyl]oxy-methylsilyl]oxy-ethoxy-methylsilyl]-N,N-dimethylpropan-1-amine
CID 171623500
2-(dimethylamino)ethyl-ethyl-dimethylazanium;methane;2,2,2-trifluoroacetate
CID 159986541
sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate
CID 159202375
1-(dimethylamino)-15-trimethylsilylpentadecan-5-one;trimethyl-(5-oxo-15-trimethylsilylpentadecyl)azanium;iodide
CID 158990747
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium
CID 139878263
2-(dimethylamino)ethyl-dimethyl-(3-trihydroxysilylpropyl)azanium
CID 58037068
sodium 2-bromoacetate
CID 23675628
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 89186109

Frequently Asked Questions

What is the IUPAC name of sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate?
The IUPAC name of sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate (CID 159689497) is sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate.
What is the SMILES notation for sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate?
The canonical SMILES for sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate is CC(C)(C)[Si](C)(C)O[Si](C)(CCC[N+](C)(C)CC(=O)[O-])O[Si](C)(C)C(C)(C)C.CN(C)CCC[Si](C)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.O=C([O-])CBr.[Na+].
What is the InChIKey of sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate?
The InChIKey is MWFOEXSOSSUETQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H47NO4Si3.C18H45NO2Si3.C2H3BrO2.Na/c1-19(2,3)26(9,10)24-28(13,25-27(11,12)20(4,5)6)16-14-15-21(7,8)17-18(22)23;1-17(2,3)22(9,10)20-24(13,16-14-15-19(7)8)21-23(11,12)18(4,5)6;3-1-2(4)5;/h14-17H2,1-13H3;14-16H2,1-13H3;1H2,(H,4,5);/q;;;+1/p-1.
What are the key properties of sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate?
sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate has a molecular weight of 1002.61 g/mol, XLogP of 6.51, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate is sourced from PubChem (CID 159689497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).