methanol;bis(tributyl(methyl)azanium);sulfate

C27H64N2O5S — CID 173098043

IUPACmethanol;bis(tributyl(methyl)azanium);sulfate
SMILESCCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.CO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C13H30N.CH4O.H2O4S/c2*1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2;1-5(2,3)4/h2*5-13H2,1-4H3;2H,1H3;(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyRYQOPQWBKIDABM-UHFFFAOYSA-L
MW528.89 g/mol
LogP5.94
Rot. Bonds18

About methanol;bis(tributyl(methyl)azanium);sulfate

methanol;bis(tributyl(methyl)azanium);sulfate (PubChem CID 173098043) has the molecular formula C27H64N2O5S and a molecular weight of 528.89 g/mol. Its IUPAC name is methanol;bis(tributyl(methyl)azanium);sulfate.

Molecular Properties

Compound Namemethanol;bis(tributyl(methyl)azanium);sulfate
PubChem CID173098043
Molecular FormulaC27H64N2O5S
Molecular Weight528.89 g/mol
Exact Mass528.45
IUPAC Namemethanol;bis(tributyl(methyl)azanium);sulfate
SMILESCCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.CO.O=S(=O)([O-])[O-]
InChIInChI=1S/2C13H30N.CH4O.H2O4S/c2*1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2;1-5(2,3)4/h2*5-13H2,1-4H3;2H,1H3;(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyRYQOPQWBKIDABM-UHFFFAOYSA-L
XLogP5.94
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.89
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

ethanesulfonate;tributyl(methyl)azanium
CID 127262895
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005
2-aminoethanesulfonate;tributyl(methyl)azanium
CID 127262881
bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)
CID 175848486
iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)
CID 160744281
2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
CID 173028371
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948
bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
CID 139902801
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
dibutyl-methyl-pentylazanium
CID 21452154

Frequently Asked Questions

What is the IUPAC name of methanol;bis(tributyl(methyl)azanium);sulfate?
The IUPAC name of methanol;bis(tributyl(methyl)azanium);sulfate (CID 173098043) is methanol;bis(tributyl(methyl)azanium);sulfate.
What is the SMILES notation for methanol;bis(tributyl(methyl)azanium);sulfate?
The canonical SMILES for methanol;bis(tributyl(methyl)azanium);sulfate is CCCC[N+](C)(CCCC)CCCC.CCCC[N+](C)(CCCC)CCCC.CO.O=S(=O)([O-])[O-].
What is the InChIKey of methanol;bis(tributyl(methyl)azanium);sulfate?
The InChIKey is RYQOPQWBKIDABM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H30N.CH4O.H2O4S/c2*1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-2;1-5(2,3)4/h2*5-13H2,1-4H3;2H,1H3;(H2,1,2,3,4)/q2*+1;;/p-2.
What are the key properties of methanol;bis(tributyl(methyl)azanium);sulfate?
methanol;bis(tributyl(methyl)azanium);sulfate has a molecular weight of 528.89 g/mol, XLogP of 5.94, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(tributyl(methyl)azanium);sulfate is sourced from PubChem (CID 173098043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).