methyl sulfate;methyl-tris(11-methyldodecyl)azanium

C41H87NO4S — CID 20566009

IUPACmethyl sulfate;methyl-tris(11-methyldodecyl)azanium
SMILESCC(C)CCCCCCCCCC[N+](C)(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C40H84N.CH4O4S/c1-38(2)32-26-20-14-8-11-17-23-29-35-41(7,36-30-24-18-12-9-15-21-27-33-39(3)4)37-31-25-19-13-10-16-22-28-34-40(5)6;1-5-6(2,3)4/h38-40H,8-37H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGHDIQGCMIJKIIU-UHFFFAOYSA-M
MW690.22 g/mol
LogP13.03
Rot. Bonds34

About methyl sulfate;methyl-tris(11-methyldodecyl)azanium

methyl sulfate;methyl-tris(11-methyldodecyl)azanium (PubChem CID 20566009) has the molecular formula C41H87NO4S and a molecular weight of 690.22 g/mol. Its IUPAC name is methyl sulfate;methyl-tris(11-methyldodecyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;methyl-tris(11-methyldodecyl)azanium
PubChem CID20566009
Molecular FormulaC41H87NO4S
Molecular Weight690.22 g/mol
Exact Mass689.64
IUPAC Namemethyl sulfate;methyl-tris(11-methyldodecyl)azanium
SMILESCC(C)CCCCCCCCCC[N+](C)(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C40H84N.CH4O4S/c1-38(2)32-26-20-14-8-11-17-23-29-35-41(7,36-30-24-18-12-9-15-21-27-33-39(3)4)37-31-25-19-13-10-16-22-28-34-40(5)6;1-5-6(2,3)4/h38-40H,8-37H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyGHDIQGCMIJKIIU-UHFFFAOYSA-M
XLogP13.03
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.22
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;methyl-tris(11-methyldodecyl)azanium?
The IUPAC name of methyl sulfate;methyl-tris(11-methyldodecyl)azanium (CID 20566009) is methyl sulfate;methyl-tris(11-methyldodecyl)azanium.
What is the SMILES notation for methyl sulfate;methyl-tris(11-methyldodecyl)azanium?
The canonical SMILES for methyl sulfate;methyl-tris(11-methyldodecyl)azanium is CC(C)CCCCCCCCCC[N+](C)(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;methyl-tris(11-methyldodecyl)azanium?
The InChIKey is GHDIQGCMIJKIIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H84N.CH4O4S/c1-38(2)32-26-20-14-8-11-17-23-29-35-41(7,36-30-24-18-12-9-15-21-27-33-39(3)4)37-31-25-19-13-10-16-22-28-34-40(5)6;1-5-6(2,3)4/h38-40H,8-37H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;methyl-tris(11-methyldodecyl)azanium?
methyl sulfate;methyl-tris(11-methyldodecyl)azanium has a molecular weight of 690.22 g/mol, XLogP of 13.03, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;methyl-tris(11-methyldodecyl)azanium is sourced from PubChem (CID 20566009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).