methyl sulfate;methyl-tris(7-methyloctyl)azanium

C29H63NO4S — CID 57354250

IUPACmethyl sulfate;methyl-tris(7-methyloctyl)azanium
SMILESCC(C)CCCCCC[N+](C)(CCCCCCC(C)C)CCCCCCC(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C28H60N.CH4O4S/c1-26(2)20-14-8-11-17-23-29(7,24-18-12-9-15-21-27(3)4)25-19-13-10-16-22-28(5)6;1-5-6(2,3)4/h26-28H,8-25H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyALYXTPDCYLCADK-UHFFFAOYSA-M
MW521.89 g/mol
LogP8.35
Rot. Bonds22

About methyl sulfate;methyl-tris(7-methyloctyl)azanium

methyl sulfate;methyl-tris(7-methyloctyl)azanium (PubChem CID 57354250) has the molecular formula C29H63NO4S and a molecular weight of 521.89 g/mol. Its IUPAC name is methyl sulfate;methyl-tris(7-methyloctyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;methyl-tris(7-methyloctyl)azanium
PubChem CID57354250
Molecular FormulaC29H63NO4S
Molecular Weight521.89 g/mol
Exact Mass521.45
IUPAC Namemethyl sulfate;methyl-tris(7-methyloctyl)azanium
SMILESCC(C)CCCCCC[N+](C)(CCCCCCC(C)C)CCCCCCC(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C28H60N.CH4O4S/c1-26(2)20-14-8-11-17-23-29(7,24-18-12-9-15-21-27(3)4)25-19-13-10-16-22-28(5)6;1-5-6(2,3)4/h26-28H,8-25H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyALYXTPDCYLCADK-UHFFFAOYSA-M
XLogP8.35
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.89
LogP ≤ 58.35
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(7-methyloctyl)azanium?
The IUPAC name of methyl sulfate;methyl-tris(7-methyloctyl)azanium (CID 57354250) is methyl sulfate;methyl-tris(7-methyloctyl)azanium.
What is the SMILES notation for methyl sulfate;methyl-tris(7-methyloctyl)azanium?
The canonical SMILES for methyl sulfate;methyl-tris(7-methyloctyl)azanium is CC(C)CCCCCC[N+](C)(CCCCCCC(C)C)CCCCCCC(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;methyl-tris(7-methyloctyl)azanium?
The InChIKey is ALYXTPDCYLCADK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H60N.CH4O4S/c1-26(2)20-14-8-11-17-23-29(7,24-18-12-9-15-21-27(3)4)25-19-13-10-16-22-28(5)6;1-5-6(2,3)4/h26-28H,8-25H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;methyl-tris(7-methyloctyl)azanium?
methyl sulfate;methyl-tris(7-methyloctyl)azanium has a molecular weight of 521.89 g/mol, XLogP of 8.35, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;methyl-tris(7-methyloctyl)azanium is sourced from PubChem (CID 57354250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).