2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate

C29H63NO4S — CID 71587741

IUPAC2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(CC)CCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C28H60N.CH4O4S/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(4,5)27-28(8-3)25-10-7-2;1-5-6(2,3)4/h28H,6-27H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIBBHDRBUQOZNGC-UHFFFAOYSA-M
MW521.89 g/mol
LogP8.63
Rot. Bonds24

About 2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate

2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate (PubChem CID 71587741) has the molecular formula C29H63NO4S and a molecular weight of 521.89 g/mol. Its IUPAC name is 2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate.

Molecular Properties

Compound Name2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate
PubChem CID71587741
Molecular FormulaC29H63NO4S
Molecular Weight521.89 g/mol
Exact Mass521.45
IUPAC Name2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(CC)CCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C28H60N.CH4O4S/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(4,5)27-28(8-3)25-10-7-2;1-5-6(2,3)4/h28H,6-27H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIBBHDRBUQOZNGC-UHFFFAOYSA-M
XLogP8.63
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.89
LogP ≤ 58.63
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 2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate?
The IUPAC name of 2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate (CID 71587741) is 2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate.
What is the SMILES notation for 2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate?
The canonical SMILES for 2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(CC)CCCC.COS(=O)(=O)[O-].
What is the InChIKey of 2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate?
The InChIKey is IBBHDRBUQOZNGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H60N.CH4O4S/c1-6-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29(4,5)27-28(8-3)25-10-7-2;1-5-6(2,3)4/h28H,6-27H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate?
2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate has a molecular weight of 521.89 g/mol, XLogP of 8.63, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl-dimethyl-octadecylazanium;methyl sulfate is sourced from PubChem (CID 71587741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).