methanesulfonate;methyl(trioctyl)azanium

C26H57NO3S — CID 53242043

IUPACmethanesulfonate;methyl(trioctyl)azanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C25H54N.CH4O3S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5(2,3)4/h5-25H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPSMNSLGWMXZFLO-UHFFFAOYSA-M
MW463.81 g/mol
LogP7.68
Rot. Bonds21

About methanesulfonate;methyl(trioctyl)azanium

methanesulfonate;methyl(trioctyl)azanium (PubChem CID 53242043) has the molecular formula C26H57NO3S and a molecular weight of 463.81 g/mol. Its IUPAC name is methanesulfonate;methyl(trioctyl)azanium.

Molecular Properties

Compound Namemethanesulfonate;methyl(trioctyl)azanium
PubChem CID53242043
Molecular FormulaC26H57NO3S
Molecular Weight463.81 g/mol
Exact Mass463.41
IUPAC Namemethanesulfonate;methyl(trioctyl)azanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C25H54N.CH4O3S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5(2,3)4/h5-25H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyPSMNSLGWMXZFLO-UHFFFAOYSA-M
XLogP7.68
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.81
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;methyl(trioctyl)azanium?
The IUPAC name of methanesulfonate;methyl(trioctyl)azanium (CID 53242043) is methanesulfonate;methyl(trioctyl)azanium.
What is the SMILES notation for methanesulfonate;methyl(trioctyl)azanium?
The canonical SMILES for methanesulfonate;methyl(trioctyl)azanium is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;methyl(trioctyl)azanium?
The InChIKey is PSMNSLGWMXZFLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H54N.CH4O3S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5(2,3)4/h5-25H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;methyl(trioctyl)azanium?
methanesulfonate;methyl(trioctyl)azanium has a molecular weight of 463.81 g/mol, XLogP of 7.68, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;methyl(trioctyl)azanium is sourced from PubChem (CID 53242043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).