dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)

C39H76N2O20S2 — CID 173389939

IUPACdodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)
SMILESCC(=O)OCC[N+](C)(CCOC(C)=O)CCOC(C)=O.CC(=O)OCC[N+](C)(CCOC(C)=O)CCOC(C)=O.CCCCCCCCCCCCOS(=O)(=O)[O-].COS(=O)(=O)[O-]
InChIInChI=1S/2C13H24NO6.C12H26O4S.CH4O4S/c2*1-11(15)18-8-5-14(4,6-9-19-12(2)16)7-10-20-13(3)17;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-5-6(2,3)4/h2*5-10H2,1-4H3;2-12H2,1H3,(H,13,14,15);1H3,(H,2,3,4)/q2*+1;;/p-2
InChIKeyVAFQVPPANNYFMV-UHFFFAOYSA-L
MW957.16 g/mol
LogP2.72
Rot. Bonds31

About dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)

dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium) (PubChem CID 173389939) has the molecular formula C39H76N2O20S2 and a molecular weight of 957.16 g/mol. Its IUPAC name is dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium).

Molecular Properties

Compound Namedodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)
PubChem CID173389939
Molecular FormulaC39H76N2O20S2
Molecular Weight957.16 g/mol
Exact Mass956.44
IUPAC Namedodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)
SMILESCC(=O)OCC[N+](C)(CCOC(C)=O)CCOC(C)=O.CC(=O)OCC[N+](C)(CCOC(C)=O)CCOC(C)=O.CCCCCCCCCCCCOS(=O)(=O)[O-].COS(=O)(=O)[O-]
InChIInChI=1S/2C13H24NO6.C12H26O4S.CH4O4S/c2*1-11(15)18-8-5-14(4,6-9-19-12(2)16)7-10-20-13(3)17;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-5-6(2,3)4/h2*5-10H2,1-4H3;2-12H2,1H3,(H,13,14,15);1H3,(H,2,3,4)/q2*+1;;/p-2
InChIKeyVAFQVPPANNYFMV-UHFFFAOYSA-L
XLogP2.72
TPSA290.66 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.16
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium;dodecyl sulfate;ethaneperoxoic acid
CID 175510391
decyl(trimethyl)azanium;dodecyl sulfate
CID 87665882
decyl(trimethyl)azanium;hexadecyl sulfate
CID 22145052
magnesium bis(tricosyl sulfate)
CID 101286759
disodium bis(hexadecyl sulfate)
CID 10394875
potassium decyl sulfate
CID 23673657
cobalt(2+);dodecyl sulfate
CID 87268751
sodium tetradecyl sulfate
CID 23665770
calcium nonyl sulfate
CID 101286747
sodium hexyl sulfate
CID 23678858
copper(1+);dodecyl sulfate
CID 174360133
sodium heptacosyl sulfate
CID 155090064

Frequently Asked Questions

What is the IUPAC name of dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)?
The IUPAC name of dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium) (CID 173389939) is dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium).
What is the SMILES notation for dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)?
The canonical SMILES for dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium) is CC(=O)OCC[N+](C)(CCOC(C)=O)CCOC(C)=O.CC(=O)OCC[N+](C)(CCOC(C)=O)CCOC(C)=O.CCCCCCCCCCCCOS(=O)(=O)[O-].COS(=O)(=O)[O-].
What is the InChIKey of dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)?
The InChIKey is VAFQVPPANNYFMV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H24NO6.C12H26O4S.CH4O4S/c2*1-11(15)18-8-5-14(4,6-9-19-12(2)16)7-10-20-13(3)17;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-5-6(2,3)4/h2*5-10H2,1-4H3;2-12H2,1H3,(H,13,14,15);1H3,(H,2,3,4)/q2*+1;;/p-2.
What are the key properties of dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)?
dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium) has a molecular weight of 957.16 g/mol, XLogP of 2.72, 31 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium) is sourced from PubChem (CID 173389939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).